tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

C32H38F3N5O5 — CID 58317694

About tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate

tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (PubChem CID 58317694) has the molecular formula C32H38F3N5O5 and a molecular weight of 629.68 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
• PubChem CID: 58317694
• Molecular Formula: C32H38F3N5O5
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.28
• IUPAC Name: tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
• SMILES: COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnn(C(F)F)c4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C32H38F3N5O5/c1-32(2,3)45-25(41)12-18-8-6-7-9-23(18)37-29-27(33)22-17-39(15-19-10-11-21(43-4)13-24(19)44-5)30(42)26(22)28(38-29)20-14-36-40(16-20)31(34)35/h10-11,13-14,16,18,23,31H,6-9,12,15,17H2,1-5H3,(H,37,38)/t18-,23-/m1/s1
• InChIKey: FWWXMVVLYQPYPP-WZONZLPQSA-N
• XLogP: 6.36
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?

The IUPAC name of tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate (CID 58317694) is tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate.

What is the SMILES notation for tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?

The canonical SMILES for tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnn(C(F)F)c4)c3C2=O)c(OC)c1.

What is the InChIKey of tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?

The InChIKey is FWWXMVVLYQPYPP-WZONZLPQSA-N. The full InChI is InChI=1S/C32H38F3N5O5/c1-32(2,3)45-25(41)12-18-8-6-7-9-23(18)37-29-27(33)22-17-39(15-19-10-11-21(43-4)13-24(19)44-5)30(42)26(22)28(38-29)20-14-36-40(16-20)31(34)35/h10-11,13-14,16,18,23,31H,6-9,12,15,17H2,1-5H3,(H,37,38)/t18-,23-/m1/s1.

What are the key properties of tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate?

tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 629.68 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1R,2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 58317694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).