N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

C41H32ClF7N8O4S — CID 146172235

About N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (PubChem CID 146172235) has the molecular formula C41H32ClF7N8O4S and a molecular weight of 901.26 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
• PubChem CID: 146172235
• Molecular Formula: C41H32ClF7N8O4S
• Molecular Weight: 901.26 g/mol
• Exact Mass: 900.18
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
• SMILES: Cc1cc(C(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(-c3ccccc3F)ccc2c(=O)n1-c1ccc(Cl)c2c(NS(=O)(=O)C3CC3)nn(CC(F)F)c12
• InChI: InChI=1S/C41H32ClF7N8O4S/c1-20-12-31(38(48)49)52-55(20)19-35(58)50-32(15-21-13-23(43)17-24(44)14-21)40-51-30-16-22(26-4-2-3-5-29(26)45)6-9-27(30)41(59)57(40)33-11-10-28(42)36-37(33)56(18-34(46)47)53-39(36)54-62(60,61)25-7-8-25/h2-6,9-14,16-17,25,32,34,38H,7-8,15,18-19H2,1H3,(H,50,58)(H,53,54)/t32-/m0/s1
• InChIKey: RHLFNJUYFXNZEY-YTTGMZPUSA-N
• XLogP: 8.19
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.26
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide (CID 146172235) is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is Cc1cc(C(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(-c3ccccc3F)ccc2c(=O)n1-c1ccc(Cl)c2c(NS(=O)(=O)C3CC3)nn(CC(F)F)c12.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?

The InChIKey is RHLFNJUYFXNZEY-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H32ClF7N8O4S/c1-20-12-31(38(48)49)52-55(20)19-35(58)50-32(15-21-13-23(43)17-24(44)14-21)40-51-30-16-22(26-4-2-3-5-29(26)45)6-9-27(30)41(59)57(40)33-11-10-28(42)36-37(33)56(18-34(46)47)53-39(36)54-62(60,61)25-7-8-25/h2-6,9-14,16-17,25,32,34,38H,7-8,15,18-19H2,1H3,(H,50,58)(H,53,54)/t32-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide has a molecular weight of 901.26 g/mol, XLogP of 8.19, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 146172235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).