[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

C29H35FN6O5 — CID 67238487

IUPAC[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3c(-c4cnn(C)c4)nc(N[C@@H]4CCCC[C@@H]4NC(=O)O)c(F)c3C2(C)C)c(OC)c1
InChIInChI=1S/C29H35FN6O5/c1-29(2)23-22(27(37)36(29)15-16-10-11-18(40-4)12-21(16)41-5)25(17-13-31-35(3)14-17)34-26(24(23)30)32-19-8-6-7-9-20(19)33-28(38)39/h10-14,19-20,33H,6-9,15H2,1-5H3,(H,32,34)(H,38,39)/t19-,20+/m1/s1
InChIKeyUUCUYKPXBGZXNH-UXHICEINSA-N
MW566.63 g/mol
LogP4.52
Rot. Bonds8

About [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 67238487) has the molecular formula C29H35FN6O5 and a molecular weight of 566.63 g/mol. Its IUPAC name is [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
PubChem CID67238487
Molecular FormulaC29H35FN6O5
Molecular Weight566.63 g/mol
Exact Mass566.27
IUPAC Name[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3c(-c4cnn(C)c4)nc(N[C@@H]4CCCC[C@@H]4NC(=O)O)c(F)c3C2(C)C)c(OC)c1
InChIInChI=1S/C29H35FN6O5/c1-29(2)23-22(27(37)36(29)15-16-10-11-18(40-4)12-21(16)41-5)25(17-13-31-35(3)14-17)34-26(24(23)30)32-19-8-6-7-9-20(19)33-28(38)39/h10-14,19-20,33H,6-9,15H2,1-5H3,(H,32,34)(H,38,39)/t19-,20+/m1/s1
InChIKeyUUCUYKPXBGZXNH-UXHICEINSA-N
XLogP4.52
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[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-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (CID 67238487) is [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is COc1ccc(CN2C(=O)c3c(-c4cnn(C)c4)nc(N[C@@H]4CCCC[C@@H]4NC(=O)O)c(F)c3C2(C)C)c(OC)c1.
What is the InChIKey of [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is UUCUYKPXBGZXNH-UXHICEINSA-N. The full InChI is InChI=1S/C29H35FN6O5/c1-29(2)23-22(27(37)36(29)15-16-10-11-18(40-4)12-21(16)41-5)25(17-13-31-35(3)14-17)34-26(24(23)30)32-19-8-6-7-9-20(19)33-28(38)39/h10-14,19-20,33H,6-9,15H2,1-5H3,(H,32,34)(H,38,39)/t19-,20+/m1/s1.
What are the key properties of [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
[(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 566.63 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67238487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).