[(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]-tert-butylcarbamic acid

C35H39FN4O6 — CID 67238732

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]-tert-butylcarbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)nc(-c4coc5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C35H39FN4O6/c1-35(2,3)40(34(42)43)26-12-8-7-11-25(26)37-32-30(36)23-18-39(17-20-14-15-21(44-4)16-28(20)45-5)33(41)29(23)31(38-32)24-19-46-27-13-9-6-10-22(24)27/h6,9-10,13-16,19,25-26H,7-8,11-12,17-18H2,1-5H3,(H,37,38)(H,42,43)/t25-,26+/m1/s1
InChIKeyIJIJTQVGJBWOKX-FTJBHMTQSA-N
MW630.72 g/mol
LogP7.31
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]-tert-butylcarbamic 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]-tert-butylcarbamic acid (PubChem CID 67238732) has the molecular formula C35H39FN4O6 and a molecular weight of 630.72 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]-tert-butylcarbamic 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]-tert-butylcarbamic acid
PubChem CID67238732
Molecular FormulaC35H39FN4O6
Molecular Weight630.72 g/mol
Exact Mass630.29
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]-tert-butylcarbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)nc(-c4coc5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C35H39FN4O6/c1-35(2,3)40(34(42)43)26-12-8-7-11-25(26)37-32-30(36)23-18-39(17-20-14-15-21(44-4)16-28(20)45-5)33(41)29(23)31(38-32)24-19-46-27-13-9-6-10-22(24)27/h6,9-10,13-16,19,25-26H,7-8,11-12,17-18H2,1-5H3,(H,37,38)(H,42,43)/t25-,26+/m1/s1
InChIKeyIJIJTQVGJBWOKX-FTJBHMTQSA-N
XLogP7.31
TPSA117.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 57.31
H-Bond Donors ≤ 52
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]-tert-butylcarbamic 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]-tert-butylcarbamic 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]-tert-butylcarbamic acid (CID 67238732) 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]-tert-butylcarbamic 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]-tert-butylcarbamic 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]-tert-butylcarbamic acid is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)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]-tert-butylcarbamic acid?
The InChIKey is IJIJTQVGJBWOKX-FTJBHMTQSA-N. The full InChI is InChI=1S/C35H39FN4O6/c1-35(2,3)40(34(42)43)26-12-8-7-11-25(26)37-32-30(36)23-18-39(17-20-14-15-21(44-4)16-28(20)45-5)33(41)29(23)31(38-32)24-19-46-27-13-9-6-10-22(24)27/h6,9-10,13-16,19,25-26H,7-8,11-12,17-18H2,1-5H3,(H,37,38)(H,42,43)/t25-,26+/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]-tert-butylcarbamic 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]-tert-butylcarbamic acid has a molecular weight of 630.72 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 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]-tert-butylcarbamic acid is sourced from PubChem (CID 67238732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).