[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C43H34ClF5N6O6S — CID 146172284

About [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 146172284) has the molecular formula C43H34ClF5N6O6S and a molecular weight of 893.29 g/mol. Its IUPAC name is [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
• PubChem CID: 146172284
• Molecular Formula: C43H34ClF5N6O6S
• Molecular Weight: 893.29 g/mol
• Exact Mass: 892.19
• IUPAC Name: [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
• SMILES: COc1ccc(CC2(S(=O)(=O)Nc3nn(CC(F)F)c4c(-n5c([C@H](Cc6cc(F)cc(F)c6)NC(=O)O)nc6cc(-c7ccccc7F)ccc6c5=O)ccc(Cl)c34)CC2)cc1
• InChI: InChI=1S/C43H34ClF5N6O6S/c1-61-28-9-6-23(7-10-28)21-43(14-15-43)62(59,60)53-39-37-31(44)12-13-35(38(37)54(52-39)22-36(48)49)55-40(34(51-42(57)58)18-24-16-26(45)20-27(46)17-24)50-33-19-25(8-11-30(33)41(55)56)29-4-2-3-5-32(29)47/h2-13,16-17,19-20,34,36,51H,14-15,18,21-22H2,1H3,(H,52,53)(H,57,58)/t34-/m0/s1
• InChIKey: VUSJCTAGQDERBL-UMSFTDKQSA-N
• XLogP: 8.82
• TPSA: 157.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.29
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The IUPAC name of [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 146172284) is [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

What is the SMILES notation for [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The canonical SMILES for [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is COc1ccc(CC2(S(=O)(=O)Nc3nn(CC(F)F)c4c(-n5c([C@H](Cc6cc(F)cc(F)c6)NC(=O)O)nc6cc(-c7ccccc7F)ccc6c5=O)ccc(Cl)c34)CC2)cc1.

What is the InChIKey of [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The InChIKey is VUSJCTAGQDERBL-UMSFTDKQSA-N. The full InChI is InChI=1S/C43H34ClF5N6O6S/c1-61-28-9-6-23(7-10-28)21-43(14-15-43)62(59,60)53-39-37-31(44)12-13-35(38(37)54(52-39)22-36(48)49)55-40(34(51-42(57)58)18-24-16-26(45)20-27(46)17-24)50-33-19-25(8-11-30(33)41(55)56)29-4-2-3-5-32(29)47/h2-13,16-17,19-20,34,36,51H,14-15,18,21-22H2,1H3,(H,52,53)(H,57,58)/t34-/m0/s1.

What are the key properties of [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 893.29 g/mol, XLogP of 8.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 146172284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).