tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate

C31H39FN6O5 — CID 67238656

IUPACtert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@H]4CCCC[C@H]4NC(=O)OC(C)(C)C)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H39FN6O5/c1-31(2,3)43-30(40)35-23-10-8-7-9-22(23)34-28-26(32)21-17-38(16-18-11-12-20(41-5)13-24(18)42-6)29(39)25(21)27(36-28)19-14-33-37(4)15-19/h11-15,22-23H,7-10,16-17H2,1-6H3,(H,34,36)(H,35,40)/t22-,23+/m0/s1
InChIKeyRMGTZUUAIMZVIH-XZOQPEGZSA-N
MW594.69 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate (PubChem CID 67238656) has the molecular formula C31H39FN6O5 and a molecular weight of 594.69 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
PubChem CID67238656
Molecular FormulaC31H39FN6O5
Molecular Weight594.69 g/mol
Exact Mass594.30
IUPAC Nametert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@H]4CCCC[C@H]4NC(=O)OC(C)(C)C)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H39FN6O5/c1-31(2,3)43-30(40)35-23-10-8-7-9-22(23)34-28-26(32)21-17-38(16-18-11-12-20(41-5)13-24(18)42-6)29(39)25(21)27(36-28)19-14-33-37(4)15-19/h11-15,22-23H,7-10,16-17H2,1-6H3,(H,34,36)(H,35,40)/t22-,23+/m0/s1
InChIKeyRMGTZUUAIMZVIH-XZOQPEGZSA-N
XLogP5.04
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate (CID 67238656) is tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate is COc1ccc(CN2Cc3c(F)c(N[C@H]4CCCC[C@H]4NC(=O)OC(C)(C)C)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate?
The InChIKey is RMGTZUUAIMZVIH-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H39FN6O5/c1-31(2,3)43-30(40)35-23-10-8-7-9-22(23)34-28-26(32)21-17-38(16-18-11-12-20(41-5)13-24(18)42-6)29(39)25(21)27(36-28)19-14-33-37(4)15-19/h11-15,22-23H,7-10,16-17H2,1-6H3,(H,34,36)(H,35,40)/t22-,23+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate has a molecular weight of 594.69 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 67238656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).