N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

C26H22ClF3N6O3S — CID 135372666

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 135372666) has the molecular formula C26H22ClF3N6O3S and a molecular weight of 591.02 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• PubChem CID: 135372666
• Molecular Formula: C26H22ClF3N6O3S
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.11
• IUPAC Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• SMILES: Cc1cc(F)c2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@@H](N)Cc3cc(F)cc(F)c3)nc2c1
• InChI: InChI=1S/C26H22ClF3N6O3S/c1-12-6-17(30)22-19(7-12)32-25(18(31)10-13-8-14(28)11-15(29)9-13)36(26(22)37)20-5-4-16(27)21-23(20)35(2)33-24(21)34-40(3,38)39/h4-9,11,18H,10,31H2,1-3H3,(H,33,34)/t18-/m0/s1
• InChIKey: HXTGJIACVNCXCL-SFHVURJKSA-N
• XLogP: 4.27
• TPSA: 124.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (CID 135372666) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is Cc1cc(F)c2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@@H](N)Cc3cc(F)cc(F)c3)nc2c1.

What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The InChIKey is HXTGJIACVNCXCL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22ClF3N6O3S/c1-12-6-17(30)22-19(7-12)32-25(18(31)10-13-8-14(28)11-15(29)9-13)36(26(22)37)20-5-4-16(27)21-23(20)35(2)33-24(21)34-40(3,38)39/h4-9,11,18H,10,31H2,1-3H3,(H,33,34)/t18-/m0/s1.

What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 591.02 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135372666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).