tert-butyl-[(1S,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]carbamic acid

C34H39FN6O5 — CID 67237955

IUPACtert-butyl-[(1S,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]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)nc(-c4cnn5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C34H39FN6O5/c1-34(2,3)41(33(43)44)26-12-7-6-10-24(26)37-31-29(35)23-19-39(18-20-13-14-21(45-4)16-27(20)46-5)32(42)28(23)30(38-31)22-17-36-40-15-9-8-11-25(22)40/h8-9,11,13-17,24,26H,6-7,10,12,18-19H2,1-5H3,(H,37,38)(H,43,44)/t24-,26+/m1/s1
InChIKeyREVMVXZDWRVBTF-RSXGOPAZSA-N
MW630.72 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl-[(1S,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]carbamic acid

tert-butyl-[(1S,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]carbamic acid (PubChem CID 67237955) has the molecular formula C34H39FN6O5 and a molecular weight of 630.72 g/mol. Its IUPAC name is tert-butyl-[(1S,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]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,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]carbamic acid
PubChem CID67237955
Molecular FormulaC34H39FN6O5
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC Nametert-butyl-[(1S,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]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)nc(-c4cnn5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C34H39FN6O5/c1-34(2,3)41(33(43)44)26-12-7-6-10-24(26)37-31-29(35)23-19-39(18-20-13-14-21(45-4)16-27(20)46-5)32(42)28(23)30(38-31)22-17-36-40-15-9-8-11-25(22)40/h8-9,11,13-17,24,26H,6-7,10,12,18-19H2,1-5H3,(H,37,38)(H,43,44)/t24-,26+/m1/s1
InChIKeyREVMVXZDWRVBTF-RSXGOPAZSA-N
XLogP6.21
TPSA121.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[(1S,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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,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]carbamic acid?
The IUPAC name of tert-butyl-[(1S,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]carbamic acid (CID 67237955) is tert-butyl-[(1S,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]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,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]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,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]carbamic acid is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4N(C(=O)O)C(C)(C)C)nc(-c4cnn5ccccc45)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl-[(1S,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]carbamic acid?
The InChIKey is REVMVXZDWRVBTF-RSXGOPAZSA-N. The full InChI is InChI=1S/C34H39FN6O5/c1-34(2,3)41(33(43)44)26-12-7-6-10-24(26)37-31-29(35)23-19-39(18-20-13-14-21(45-4)16-27(20)46-5)32(42)28(23)30(38-31)22-17-36-40-15-9-8-11-25(22)40/h8-9,11,13-17,24,26H,6-7,10,12,18-19H2,1-5H3,(H,37,38)(H,43,44)/t24-,26+/m1/s1.
What are the key properties of tert-butyl-[(1S,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]carbamic acid?
tert-butyl-[(1S,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]carbamic acid has a molecular weight of 630.72 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,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]carbamic acid is sourced from PubChem (CID 67237955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).