6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

C27H33FN6O3 — CID 67238382

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2C(=O)c3c(-c4cnn(C)c4)nc(N[C@@H]4CCCC[C@@H]4N)c(F)c3C2C)c(OC)c1
InChIInChI=1S/C27H33FN6O3/c1-15-22-23(27(35)34(15)14-16-9-10-18(36-3)11-21(16)37-4)25(17-12-30-33(2)13-17)32-26(24(22)28)31-20-8-6-5-7-19(20)29/h9-13,15,19-20H,5-8,14,29H2,1-4H3,(H,31,32)/t15?,19-,20+/m0/s1
InChIKeyORKIJRFFCIGFEE-RMSVRTADSA-N
MW508.60 g/mol
LogP4.04
Rot. Bonds7

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 67238382) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID67238382
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2C(=O)c3c(-c4cnn(C)c4)nc(N[C@@H]4CCCC[C@@H]4N)c(F)c3C2C)c(OC)c1
InChIInChI=1S/C27H33FN6O3/c1-15-22-23(27(35)34(15)14-16-9-10-18(36-3)11-21(16)37-4)25(17-12-30-33(2)13-17)32-26(24(22)28)31-20-8-6-5-7-19(20)29/h9-13,15,19-20H,5-8,14,29H2,1-4H3,(H,31,32)/t15?,19-,20+/m0/s1
InChIKeyORKIJRFFCIGFEE-RMSVRTADSA-N
XLogP4.04
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 67238382) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is COc1ccc(CN2C(=O)c3c(-c4cnn(C)c4)nc(N[C@@H]4CCCC[C@@H]4N)c(F)c3C2C)c(OC)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is ORKIJRFFCIGFEE-RMSVRTADSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-15-22-23(27(35)34(15)14-16-9-10-18(36-3)11-21(16)37-4)25(17-12-30-33(2)13-17)32-26(24(22)28)31-20-8-6-5-7-19(20)29/h9-13,15,19-20H,5-8,14,29H2,1-4H3,(H,31,32)/t15?,19-,20+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 508.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67238382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).