[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C39H31ClF4N8O6S — CID 155285268

IUPAC[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)O)nc5cc(-c6nccc(C(F)F)n6)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C39H31ClF4N8O6S/c1-50-33-31(11-10-27(40)32(33)37(49-50)51(59(3,56)57)19-20-4-7-25(58-2)8-5-20)52-36(30(48-39(54)55)16-21-14-23(41)18-24(42)15-21)47-29-17-22(6-9-26(29)38(52)53)35-45-13-12-28(46-35)34(43)44/h4-15,17-18,30,34,48H,16,19H2,1-3H3,(H,54,55)/t30-/m0/s1
InChIKeyQSNVGVGFVRDGDK-PMERELPUSA-N
MW851.24 g/mol
LogP7.12
Rot. Bonds12

About [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 155285268) has the molecular formula C39H31ClF4N8O6S and a molecular weight of 851.24 g/mol. Its IUPAC name is [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
PubChem CID155285268
Molecular FormulaC39H31ClF4N8O6S
Molecular Weight851.24 g/mol
Exact Mass850.17
IUPAC Name[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)O)nc5cc(-c6nccc(C(F)F)n6)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C39H31ClF4N8O6S/c1-50-33-31(11-10-27(40)32(33)37(49-50)51(59(3,56)57)19-20-4-7-25(58-2)8-5-20)52-36(30(48-39(54)55)16-21-14-23(41)18-24(42)15-21)47-29-17-22(6-9-26(29)38(52)53)35-45-13-12-28(46-35)34(43)44/h4-15,17-18,30,34,48H,16,19H2,1-3H3,(H,54,55)/t30-/m0/s1
InChIKeyQSNVGVGFVRDGDK-PMERELPUSA-N
XLogP7.12
TPSA174.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.24
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 155285268) is [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is COc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)O)nc5cc(-c6nccc(C(F)F)n6)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.
What is the InChIKey of [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The InChIKey is QSNVGVGFVRDGDK-PMERELPUSA-N. The full InChI is InChI=1S/C39H31ClF4N8O6S/c1-50-33-31(11-10-27(40)32(33)37(49-50)51(59(3,56)57)19-20-4-7-25(58-2)8-5-20)52-36(30(48-39(54)55)16-21-14-23(41)18-24(42)15-21)47-29-17-22(6-9-26(29)38(52)53)35-45-13-12-28(46-35)34(43)44/h4-15,17-18,30,34,48H,16,19H2,1-3H3,(H,54,55)/t30-/m0/s1.
What are the key properties of [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 851.24 g/mol, XLogP of 7.12, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 155285268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).