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Chemistry

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Also known as: Schembl18578260, Bdbm386574, Us10287301, compound 518, (2r,4s)-1-(2-(3- acetyl-5-(2- methylpyrimidin- 5-yl)-1h-indazol- 1-yl)acetyl)-n-(6- bromopyridin-2- yl)-4- fluoropyrrolidine- 2-carboxamide

Molecular Formula

C₂₆H₂₃BrFN₇O₃

Molecular Weight

580.4 g/mol

InChI Key

PIBARDGJJAGJAJ-GHTZIAJQSA-N

1 2D Structure

Danicopan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m0/s1

2.1.3 InChI Key

PIBARDGJJAGJAJ-GHTZIAJQSA-N

2.1.4 Canonical SMILES

CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4CC(CC4C(=O)NC5=NC(=CC=C5)Br)F

2.1.5 Isomeric SMILES

CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4C[C@H](C[C@@H]4C(=O)NC5=NC(=CC=C5)Br)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl18578260

2. Bdbm386574

3. Us10287301, Compound 518

4. (2r,4s)-1-(2-(3- Acetyl-5-(2- Methylpyrimidin- 5-yl)-1h-indazol- 1-yl)acetyl)-n-(6- Bromopyridin-2- Yl)-4- Fluoropyrrolidine- 2-carboxamide

2.3 Create Date

2017-04-22

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₃BrFN₇O₃
Molecular Weight	580.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	579.10298 g/mol
Monoisotopic Mass	579.10298 g/mol
Topological Polar Surface Area	123 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	891
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1