N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide

C31H44N6O3 — CID 71135239

IUPACN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide
SMILESCC1=NN(C2=CCC(C(=O)NC3CC(C4CC=c5c(n(C)c(=O)n5CC(C)(C)C)=N4)CCC3(C)C)C=C2)C(=O)C1
InChIInChI=1S/C31H44N6O3/c1-19-16-26(38)37(34-19)22-10-8-20(9-11-22)28(39)33-25-17-21(14-15-31(25,5)6)23-12-13-24-27(32-23)35(7)29(40)36(24)18-30(2,3)4/h8,10-11,13,20-21,23,25H,9,12,14-18H2,1-7H3,(H,33,39)
InChIKeyGRNPSMQMDFPCQY-UHFFFAOYSA-N
MW548.73 g/mol
LogP2.78
Rot. Bonds5

About N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide

N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 71135239) has the molecular formula C31H44N6O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID71135239
Molecular FormulaC31H44N6O3
Molecular Weight548.73 g/mol
Exact Mass548.35
IUPAC NameN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide
SMILESCC1=NN(C2=CCC(C(=O)NC3CC(C4CC=c5c(n(C)c(=O)n5CC(C)(C)C)=N4)CCC3(C)C)C=C2)C(=O)C1
InChIInChI=1S/C31H44N6O3/c1-19-16-26(38)37(34-19)22-10-8-20(9-11-22)28(39)33-25-17-21(14-15-31(25,5)6)23-12-13-24-27(32-23)35(7)29(40)36(24)18-30(2,3)4/h8,10-11,13,20-21,23,25H,9,12,14-18H2,1-7H3,(H,33,39)
InChIKeyGRNPSMQMDFPCQY-UHFFFAOYSA-N
XLogP2.78
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide (CID 71135239) is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide is CC1=NN(C2=CCC(C(=O)NC3CC(C4CC=c5c(n(C)c(=O)n5CC(C)(C)C)=N4)CCC3(C)C)C=C2)C(=O)C1.
What is the InChIKey of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is GRNPSMQMDFPCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O3/c1-19-16-26(38)37(34-19)22-10-8-20(9-11-22)28(39)33-25-17-21(14-15-31(25,5)6)23-12-13-24-27(32-23)35(7)29(40)36(24)18-30(2,3)4/h8,10-11,13,20-21,23,25H,9,12,14-18H2,1-7H3,(H,33,39).
What are the key properties of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide?
N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 71135239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).