N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide

C25H19Cl2F3N6O2S — CID 142466198

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide (PubChem CID 142466198) has the molecular formula C25H19Cl2F3N6O2S and a molecular weight of 595.43 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide
• PubChem CID: 142466198
• Molecular Formula: C25H19Cl2F3N6O2S
• Molecular Weight: 595.43 g/mol
• Exact Mass: 594.06
• IUPAC Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide
• SMILES: Cn1nc(NS(C)=O)c2c(Cl)ccc(-n3c([C@@H](N)Cc4cc(F)cc(F)c4)nc4ccc(Cl)c(F)c4c3=O)c21
• InChI: InChI=1S/C25H19Cl2F3N6O2S/c1-35-22-18(6-4-14(26)19(22)23(33-35)34-39(2)38)36-24(16(31)9-11-7-12(28)10-13(29)8-11)32-17-5-3-15(27)21(30)20(17)25(36)37/h3-8,10,16H,9,31H2,1-2H3,(H,33,34)/t16-,39?/m0/s1
• InChIKey: YGFUPYYMLIRWLU-CRMMKSMKSA-N
• XLogP: 4.94
• TPSA: 107.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.43
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide?

The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide (CID 142466198) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide.

What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide?

The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide is Cn1nc(NS(C)=O)c2c(Cl)ccc(-n3c([C@@H](N)Cc4cc(F)cc(F)c4)nc4ccc(Cl)c(F)c4c3=O)c21.

What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide?

The InChIKey is YGFUPYYMLIRWLU-CRMMKSMKSA-N. The full InChI is InChI=1S/C25H19Cl2F3N6O2S/c1-35-22-18(6-4-14(26)19(22)23(33-35)34-39(2)38)36-24(16(31)9-11-7-12(28)10-13(29)8-11)32-17-5-3-15(27)21(30)20(17)25(36)37/h3-8,10,16H,9,31H2,1-2H3,(H,33,34)/t16-,39?/m0/s1.

What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide?

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide has a molecular weight of 595.43 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide is sourced from PubChem (CID 142466198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).