4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide

C24H30IN5O — CID 167099239

IUPAC4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide
SMILESCc1ccc2nc(C(C)C)cc(NC3CCC(NC(=O)c4nn(C)cc4I)CC3)c2c1
InChIInChI=1S/C24H30IN5O/c1-14(2)21-12-22(18-11-15(3)5-10-20(18)28-21)26-16-6-8-17(9-7-16)27-24(31)23-19(25)13-30(4)29-23/h5,10-14,16-17H,6-9H2,1-4H3,(H,26,28)(H,27,31)
InChIKeyRWGYGACIKXUPPD-UHFFFAOYSA-N
MW531.44 g/mol
LogP5.16
Rot. Bonds5

About 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide

4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide (PubChem CID 167099239) has the molecular formula C24H30IN5O and a molecular weight of 531.44 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide
PubChem CID167099239
Molecular FormulaC24H30IN5O
Molecular Weight531.44 g/mol
Exact Mass531.15
IUPAC Name4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide
SMILESCc1ccc2nc(C(C)C)cc(NC3CCC(NC(=O)c4nn(C)cc4I)CC3)c2c1
InChIInChI=1S/C24H30IN5O/c1-14(2)21-12-22(18-11-15(3)5-10-20(18)28-21)26-16-6-8-17(9-7-16)27-24(31)23-19(25)13-30(4)29-23/h5,10-14,16-17H,6-9H2,1-4H3,(H,26,28)(H,27,31)
InChIKeyRWGYGACIKXUPPD-UHFFFAOYSA-N
XLogP5.16
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 174011113
CID 174011113
N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 167099478
(E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide
CID 167099312
N-[4-[(2-tert-butyl-6-methylquinolin-4-yl)amino]cyclohexyl]-3-(1-fluoroethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 167099552
N-(2-fluoro-5-methylphenyl)-4-iodo-1-methylpyrazole-3-carboxamide
CID 19261955
N-[4-[(2-tert-butyl-6-methylquinolin-4-yl)amino]cyclohexyl]furan-3-carboxamide
CID 167099451
N,6-dimethyl-2-propan-2-ylquinolin-4-amine
CID 62202007
3-(cyclopropylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 15679514
N-[4-[[2-(1,1-difluoroethyl)-6-methylquinolin-4-yl]amino]cyclohexyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 167099245
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-propan-2-ylquinoline-4-carboxamide
CID 24617778
N-[4-[(2-tert-butylquinolin-4-yl)amino]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 167099235
N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]-1H-indazole-7-carboxamide
CID 167099537

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide (CID 167099239) is 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide is Cc1ccc2nc(C(C)C)cc(NC3CCC(NC(=O)c4nn(C)cc4I)CC3)c2c1.
What is the InChIKey of 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide?
The InChIKey is RWGYGACIKXUPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30IN5O/c1-14(2)21-12-22(18-11-15(3)5-10-20(18)28-21)26-16-6-8-17(9-7-16)27-24(31)23-19(25)13-30(4)29-23/h5,10-14,16-17H,6-9H2,1-4H3,(H,26,28)(H,27,31).
What are the key properties of 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide?
4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide has a molecular weight of 531.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167099239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).