tert-butyl 2-[(1R)-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]acetate

C32H40FN5O5 — CID 58317534

IUPACtert-butyl 2-[(1R)-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]acetate
SMILESCOc1ccc(CN2Cc3c(F)c(NC4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1
InChIInChI=1S/C32H40FN5O5/c1-32(2,3)43-26(39)13-19-9-7-8-10-24(19)35-30-28(33)23-18-38(17-20-11-12-22(41-5)14-25(20)42-6)31(40)27(23)29(36-30)21-15-34-37(4)16-21/h11-12,14-16,19,24H,7-10,13,17-18H2,1-6H3,(H,35,36)/t19-,24?/m1/s1
InChIKeyJMBIJSPLSBXVHL-PHSANKKPSA-N
MW593.70 g/mol
LogP5.50
Rot. Bonds9

About tert-butyl 2-[(1R)-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]acetate

tert-butyl 2-[(1R)-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]acetate (PubChem CID 58317534) has the molecular formula C32H40FN5O5 and a molecular weight of 593.70 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-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]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R)-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]acetate
PubChem CID58317534
Molecular FormulaC32H40FN5O5
Molecular Weight593.70 g/mol
Exact Mass593.30
IUPAC Nametert-butyl 2-[(1R)-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]acetate
SMILESCOc1ccc(CN2Cc3c(F)c(NC4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1
InChIInChI=1S/C32H40FN5O5/c1-32(2,3)43-26(39)13-19-9-7-8-10-24(19)35-30-28(33)23-18-38(17-20-11-12-22(41-5)14-25(20)42-6)31(40)27(23)29(36-30)21-15-34-37(4)16-21/h11-12,14-16,19,24H,7-10,13,17-18H2,1-6H3,(H,35,36)/t19-,24?/m1/s1
InChIKeyJMBIJSPLSBXVHL-PHSANKKPSA-N
XLogP5.50
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(1R)-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]acetate with MolForge

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Related Compounds

US10501440, Example 15
CID 140932754
tert-butyl 2-[(1S,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]acetate
CID 58317525
tert-butyl 2-[(1R,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]acetate
CID 58317558
tert-butyl 2-[(1R,2R)-2-[[7-fluoro-2-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,1-dimethyl-4-(1-methylpyrazol-4-yl)-3-oxopyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317592
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317597
2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(4R)-2-methyl-5-oxoheptan-4-yl]amino]-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 58317619
(R)-2-(2-(2,4-Dimethoxybenzyl)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanoic acid
CID 58317621
tert-butyl 2-[(1R,2R)-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]acetate
CID 58317670
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 58317679
(R)-2-(2-(2,4-dimethoxybenzyl)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanamide
CID 58317690
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
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R)-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]acetate?
The IUPAC name of tert-butyl 2-[(1R)-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]acetate (CID 58317534) is tert-butyl 2-[(1R)-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]acetate.
What is the SMILES notation for tert-butyl 2-[(1R)-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]acetate?
The canonical SMILES for tert-butyl 2-[(1R)-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]acetate is COc1ccc(CN2Cc3c(F)c(NC4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnn(C)c4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 2-[(1R)-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]acetate?
The InChIKey is JMBIJSPLSBXVHL-PHSANKKPSA-N. The full InChI is InChI=1S/C32H40FN5O5/c1-32(2,3)43-26(39)13-19-9-7-8-10-24(19)35-30-28(33)23-18-38(17-20-11-12-22(41-5)14-25(20)42-6)31(40)27(23)29(36-30)21-15-34-37(4)16-21/h11-12,14-16,19,24H,7-10,13,17-18H2,1-6H3,(H,35,36)/t19-,24?/m1/s1.
What are the key properties of tert-butyl 2-[(1R)-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]acetate?
tert-butyl 2-[(1R)-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]acetate has a molecular weight of 593.70 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R)-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]acetate is sourced from PubChem (CID 58317534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).