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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: Vanzacaftor [inn], Com1pop492, Unii-com1pop492, 2374124-49-7, Vanzacaftor [usan], Schembl21256307

Molecular Formula

C₃₂H₃₉N₇O₄S

Molecular Weight

617.8 g/mol

InChI Key

VCSUIBJKYCVWNF-NRFANRHFSA-N

FDA UNII

COM1POP492

1 2D Structure

Vanzacaftor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-26-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

2.1.2 InChI

InChI=1S/C32H39N7O4S/c1-30(2)19-21-5-4-16-33-24-6-3-7-27(34-24)44(41,42)37-29(40)22-8-9-25(35-28(22)38(30)20-21)39-17-10-26(36-39)43-18-11-23-31(12-13-31)32(23)14-15-32/h3,6-10,17,21,23H,4-5,11-16,18-20H2,1-2H3,(H,33,34)(H,37,40)/t21-/m0/s1

2.1.3 InChI Key

VCSUIBJKYCVWNF-NRFANRHFSA-N

2.1.4 Canonical SMILES

CC1(CC2CCCNC3=NC(=CC=C3)S(=O)(=O)NC(=O)C4=C(N1C2)N=C(C=C4)N5C=CC(=N5)OCCC6C7(C68CC8)CC7)C

2.1.5 Isomeric SMILES

CC1(C[C@@H]2CCCNC3=NC(=CC=C3)S(=O)(=O)NC(=O)C4=C(N1C2)N=C(C=C4)N5C=CC(=N5)OCCC6C7(C68CC8)CC7)C

2.2 Other Identifiers

2.2.1 UNII

COM1POP492

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Vanzacaftor [inn]

2. Com1pop492

3. Unii-com1pop492

4. 2374124-49-7

5. Vanzacaftor [usan]

6. Schembl21256307

7. Vx-121

8. Hy-145603

9. Cs-0376693

10. 13h-17,20-methano-8,12-nitrilo-12h-pyrido[3,2-d][1,2,6,13]thiatriazacyclooctadecin-5(6h)-one, 2-[3-(2-dispiro[2.0.2.1]hept-7-ylethoxy)-1h-pyrazol-1-yl]-14,15,16,17,18,19-hexahydro-19,19-dimethyl-, 7,7-dioxide, (17s)-

2.4 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₉N₇O₄S
Molecular Weight	617.8 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	140
Heavy Atom Count	44
Formal Charge	0
Complexity	1200
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1