[(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

C31H31FN4O6 — CID 67237929

IUPAC[(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)O)nc(-c4coc5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C31H31FN4O6/c1-40-18-12-11-17(25(13-18)41-2)14-36-15-20-26(30(36)37)28(21-16-42-24-10-6-3-7-19(21)24)35-29(27(20)32)33-22-8-4-5-9-23(22)34-31(38)39/h3,6-7,10-13,16,22-23,34H,4-5,8-9,14-15H2,1-2H3,(H,33,35)(H,38,39)/t22-,23+/m1/s1
InChIKeyXXJVYGLCKIBPPN-PKTZIBPZSA-N
MW574.61 g/mol
LogP5.80
Rot. Bonds8

About [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

[(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 67237929) has the molecular formula C31H31FN4O6 and a molecular weight of 574.61 g/mol. Its IUPAC name is [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
PubChem CID67237929
Molecular FormulaC31H31FN4O6
Molecular Weight574.61 g/mol
Exact Mass574.22
IUPAC Name[(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)O)nc(-c4coc5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C31H31FN4O6/c1-40-18-12-11-17(25(13-18)41-2)14-36-15-20-26(30(36)37)28(21-16-42-24-10-6-3-7-19(21)24)35-29(27(20)32)33-22-8-4-5-9-23(22)34-31(38)39/h3,6-7,10-13,16,22-23,34H,4-5,8-9,14-15H2,1-2H3,(H,33,35)(H,38,39)/t22-,23+/m1/s1
InChIKeyXXJVYGLCKIBPPN-PKTZIBPZSA-N
XLogP5.80
TPSA126.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (CID 67237929) is [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)O)nc(-c4coc5ccccc45)c3C2=O)c(OC)c1.
What is the InChIKey of [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is XXJVYGLCKIBPPN-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H31FN4O6/c1-40-18-12-11-17(25(13-18)41-2)14-36-15-20-26(30(36)37)28(21-16-42-24-10-6-3-7-19(21)24)35-29(27(20)32)33-22-8-4-5-9-23(22)34-31(38)39/h3,6-7,10-13,16,22-23,34H,4-5,8-9,14-15H2,1-2H3,(H,33,35)(H,38,39)/t22-,23+/m1/s1.
What are the key properties of [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
[(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 574.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67237929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).