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

C35H40FN5O5 — CID 58317597

IUPACtert-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
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnn5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C35H40FN5O5/c1-35(2,3)46-29(42)16-21-10-6-7-11-26(21)38-33-31(36)25-20-40(19-22-13-14-23(44-4)17-28(22)45-5)34(43)30(25)32(39-33)24-18-37-41-15-9-8-12-27(24)41/h8-9,12-15,17-18,21,26H,6-7,10-11,16,19-20H2,1-5H3,(H,38,39)/t21-,26-/m1/s1
InChIKeySYIMAPSCCGWKBA-QFQXNSOFSA-N
MW629.73 g/mol
LogP6.41
Rot. Bonds9

About 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

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 (PubChem CID 58317597) has the molecular formula C35H40FN5O5 and a molecular weight of 629.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58317597
Molecular FormulaC35H40FN5O5
Molecular Weight629.73 g/mol
Exact Mass629.30
IUPAC Nametert-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
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnn5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C35H40FN5O5/c1-35(2,3)46-29(42)16-21-10-6-7-11-26(21)38-33-31(36)25-20-40(19-22-13-14-23(44-4)17-28(22)45-5)34(43)30(25)32(39-33)24-18-37-41-15-9-8-12-27(24)41/h8-9,12-15,17-18,21,26H,6-7,10-11,16,19-20H2,1-5H3,(H,38,39)/t21-,26-/m1/s1
InChIKeySYIMAPSCCGWKBA-QFQXNSOFSA-N
XLogP6.41
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
[(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 87320294
tert-butyl-[2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 87328236
tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 159715809
2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 67238440
(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]-4-methylpentanoic acid
CID 58317621
methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 118281756
tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317574
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-pyrazolo[1,5-a]pyridin-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317546
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 118347915
tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 147393600
tert-butyl 3-[(6-chloro-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 134587639

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4cnn5ccccc45)c3C2=O)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is SYIMAPSCCGWKBA-QFQXNSOFSA-N. The full InChI is InChI=1S/C35H40FN5O5/c1-35(2,3)46-29(42)16-21-10-6-7-11-26(21)38-33-31(36)25-20-40(19-22-13-14-23(44-4)17-28(22)45-5)34(43)30(25)32(39-33)24-18-37-41-15-9-8-12-27(24)41/h8-9,12-15,17-18,21,26H,6-7,10-11,16,19-20H2,1-5H3,(H,38,39)/t21-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 629.73 g/mol, XLogP of 6.41, 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,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 is sourced from PubChem (CID 58317597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).