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

C41H39ClF4N6O8S2 — CID 135372751

About [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-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-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 135372751) has the molecular formula C41H39ClF4N6O8S2 and a molecular weight of 919.38 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-methylsulfonylpropan-2-yl)-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-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
• PubChem CID: 135372751
• Molecular Formula: C41H39ClF4N6O8S2
• Molecular Weight: 919.38 g/mol
• Exact Mass: 918.19
• IUPAC Name: [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-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(C(C)(C)S(C)(=O)=O)ccc6c5=O)ccc(Cl)c34)CC2)cc1
• InChI: InChI=1S/C41H39ClF4N6O8S2/c1-40(2,61(4,56)57)24-7-10-28-30(18-24)47-37(31(48-39(54)55)17-23-15-25(43)19-26(44)16-23)52(38(28)53)32-12-11-29(42)34-35(32)51(21-33(45)46)49-36(34)50-62(58,59)41(13-14-41)20-22-5-8-27(60-3)9-6-22/h5-12,15-16,18-19,31,33,48H,13-14,17,20-21H2,1-4H3,(H,49,50)(H,54,55)/t31-/m0/s1
• InChIKey: GOZNHXSPZBKSAM-HKBQPEDESA-N
• XLogP: 7.29
• TPSA: 191.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.38
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-methylsulfonylpropan-2-yl)-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-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 135372751) is [(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-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-methylsulfonylpropan-2-yl)-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-methylsulfonylpropan-2-yl)-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(C(C)(C)S(C)(=O)=O)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-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The InChIKey is GOZNHXSPZBKSAM-HKBQPEDESA-N. The full InChI is InChI=1S/C41H39ClF4N6O8S2/c1-40(2,61(4,56)57)24-7-10-28-30(18-24)47-37(31(48-39(54)55)17-23-15-25(43)19-26(44)16-23)52(38(28)53)32-12-11-29(42)34-35(32)51(21-33(45)46)49-36(34)50-62(58,59)41(13-14-41)20-22-5-8-27(60-3)9-6-22/h5-12,15-16,18-19,31,33,48H,13-14,17,20-21H2,1-4H3,(H,49,50)(H,54,55)/t31-/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-methylsulfonylpropan-2-yl)-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-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 919.38 g/mol, XLogP of 7.29, 15 rotatable bonds, 3 hydrogen bond donors, and 11 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-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 135372751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).