1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide

C24H28N6O3 — CID 124999126

IUPAC1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn([C@H]2CCCN(C(=O)c3cccnc3Nc3cccc(OC)c3)CC2)c1
InChIInChI=1S/C24H28N6O3/c1-25-23(31)17-15-27-30(16-17)19-7-5-12-29(13-10-19)24(32)21-9-4-11-26-22(21)28-18-6-3-8-20(14-18)33-2/h3-4,6,8-9,11,14-16,19H,5,7,10,12-13H2,1-2H3,(H,25,31)(H,26,28)/t19-/m0/s1
InChIKeyRMVMCGMHJNBJQC-IBGZPJMESA-N
MW448.53 g/mol
LogP3.26
Rot. Bonds6

About 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide

1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide (PubChem CID 124999126) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide
PubChem CID124999126
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn([C@H]2CCCN(C(=O)c3cccnc3Nc3cccc(OC)c3)CC2)c1
InChIInChI=1S/C24H28N6O3/c1-25-23(31)17-15-27-30(16-17)19-7-5-12-29(13-10-19)24(32)21-9-4-11-26-22(21)28-18-6-3-8-20(14-18)33-2/h3-4,6,8-9,11,14-16,19H,5,7,10,12-13H2,1-2H3,(H,25,31)(H,26,28)/t19-/m0/s1
InChIKeyRMVMCGMHJNBJQC-IBGZPJMESA-N
XLogP3.26
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 110150714
1-[2-(3-methoxyanilino)pyridine-3-carbonyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110151518
[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 46974434
[4-(3-methoxyphenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 38602896
[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575323
[2-(3-methoxyanilino)-3-pyridinyl]-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124946819
[2-(3,4-dimethoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 1431769
[2-(3-fluoroanilino)-3-pyridinyl]-(4-phenoxypiperidin-1-yl)methanone
CID 86833930
[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55955807
1-[2-(3-methoxyanilino)-3-pyridinyl]-2-methylpropan-1-one
CID 54313685
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124594605

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide (CID 124999126) is 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide is CNC(=O)c1cnn([C@H]2CCCN(C(=O)c3cccnc3Nc3cccc(OC)c3)CC2)c1.
What is the InChIKey of 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide?
The InChIKey is RMVMCGMHJNBJQC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N6O3/c1-25-23(31)17-15-27-30(16-17)19-7-5-12-29(13-10-19)24(32)21-9-4-11-26-22(21)28-18-6-3-8-20(14-18)33-2/h3-4,6,8-9,11,14-16,19H,5,7,10,12-13H2,1-2H3,(H,25,31)(H,26,28)/t19-/m0/s1.
What are the key properties of 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide?
1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-[2-(3-methoxyanilino)pyridine-3-carbonyl]azepan-4-yl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 124999126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).