[1-tert-butyl-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 67237956

IUPAC[1-tert-butyl-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(NC4CCCCC4(NC(=O)O)C(C)(C)C)nc(-c4cnn5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C34H39FN6O5/c1-33(2,3)34(39-32(43)44)14-8-6-11-26(34)37-30-28(35)23-19-40(18-20-12-13-21(45-4)16-25(20)46-5)31(42)27(23)29(38-30)22-17-36-41-15-9-7-10-24(22)41/h7,9-10,12-13,15-17,26,39H,6,8,11,14,18-19H2,1-5H3,(H,37,38)(H,43,44)
InChIKeyUAWAZIXMJPFVSM-UHFFFAOYSA-N
MW630.72 g/mol
LogP6.12
Rot. Bonds8

About [1-tert-butyl-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

[1-tert-butyl-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 67237956) has the molecular formula C34H39FN6O5 and a molecular weight of 630.72 g/mol. Its IUPAC name is [1-tert-butyl-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 Name[1-tert-butyl-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 CID67237956
Molecular FormulaC34H39FN6O5
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC Name[1-tert-butyl-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(NC4CCCCC4(NC(=O)O)C(C)(C)C)nc(-c4cnn5ccccc45)c3C2=O)c(OC)c1
InChIInChI=1S/C34H39FN6O5/c1-33(2,3)34(39-32(43)44)14-8-6-11-26(34)37-30-28(35)23-19-40(18-20-12-13-21(45-4)16-25(20)46-5)31(42)27(23)29(38-30)22-17-36-41-15-9-7-10-24(22)41/h7,9-10,12-13,15-17,26,39H,6,8,11,14,18-19H2,1-5H3,(H,37,38)(H,43,44)
InChIKeyUAWAZIXMJPFVSM-UHFFFAOYSA-N
XLogP6.12
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [1-tert-butyl-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 [1-tert-butyl-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 [1-tert-butyl-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 67237956) is [1-tert-butyl-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 [1-tert-butyl-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 [1-tert-butyl-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(NC4CCCCC4(NC(=O)O)C(C)(C)C)nc(-c4cnn5ccccc45)c3C2=O)c(OC)c1.
What is the InChIKey of [1-tert-butyl-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 UAWAZIXMJPFVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O5/c1-33(2,3)34(39-32(43)44)14-8-6-11-26(34)37-30-28(35)23-19-40(18-20-12-13-21(45-4)16-25(20)46-5)31(42)27(23)29(38-30)22-17-36-41-15-9-7-10-24(22)41/h7,9-10,12-13,15-17,26,39H,6,8,11,14,18-19H2,1-5H3,(H,37,38)(H,43,44).
What are the key properties of [1-tert-butyl-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?
[1-tert-butyl-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 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-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 67237956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).