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ACTIVE PHARMA INGREDIENTS

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Also known as: 1430806-04-4, Pf-05089771 tosylate, Pf 05089771, Ng8e748ows, Pf 05089771 (tosylate), 4-[2-(5-amino-1h-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-n-(1,3-thiazol-4-yl)benzenesulfonamide;4-methylbenzenesulfonic acid

Molecular Formula

C₂₅H₂₀Cl₂FN₅O₆S₃

Molecular Weight

672.6 g/mol

InChI Key

NVKBPDYKPNYMDR-UHFFFAOYSA-N

FDA UNII

NG8E748OWS

1 2D Structure

Unii-NG8E748ows

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C18H12Cl2FN5O3S2.C7H8O3S/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,26H,(H3,22,24,25);2-5H,1H3,(H,8,9,10)

2.1.3 InChI Key

NVKBPDYKPNYMDR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=C(C=C1Cl)C2=C(NN=C2)N)OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=CSC=N4)F

2.2 Other Identifiers

2.2.1 UNII

NG8E748OWS

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1430806-04-4

2. Pf-05089771 Tosylate

3. Pf 05089771

4. Ng8e748ows

5. Pf 05089771 (tosylate)

6. 4-[2-(5-amino-1h-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-n-(1,3-thiazol-4-yl)benzenesulfonamide;4-methylbenzenesulfonic Acid

7. 4-(2-(3-amino-1h-pyrazol-4-yl)-4-chlorophenoxy)-5-chloro-2-fluoro-n-(thiazol-4-yl)benzenesulfonamide 4-methylbenzenesulfonate

8. Unii-ng8e748ows

9. Pf 05089771 Tosylate

10. Schembl14880153

11. Schembl21968007

12. Ex-a6746

13. Hy-12883b

14. Akos027470316

15. Cs-0021364

16. Pf-05089771, >=98% (hplc)

17. 4-[2-(3-amino-1h-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-n-4-thiazolylbenzenesulfonamide Tosylate

18. 4-[2-(5-amino-1h-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-n-(1,3-thiazol-4-yl)benzenesulfonamide Tosylate

2.4 Create Date

2013-06-11

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₀Cl₂FN₅O₆S₃
Molecular Weight	672.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	670.9936804 g/mol
Monoisotopic Mass	670.9936804 g/mol
Topological Polar Surface Area	222 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	927
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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