N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide

C28H33N5O2 — CID 89299444

IUPACN-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide
SMILESC=CC(CC1CCC1)C(=O)Nc1cc2nc(-c3ccc(NC(=O)C4CCCCC4)cc3)[nH]c2cn1
InChIInChI=1S/C28H33N5O2/c1-2-19(15-18-7-6-8-18)27(34)33-25-16-23-24(17-29-25)32-26(31-23)20-11-13-22(14-12-20)30-28(35)21-9-4-3-5-10-21/h2,11-14,16-19,21H,1,3-10,15H2,(H,30,35)(H,31,32)(H,29,33,34)
InChIKeyRPOUPSMOXPPYQQ-UHFFFAOYSA-N
MW471.61 g/mol
LogP6.07
Rot. Bonds8

About N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide

N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide (PubChem CID 89299444) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide
PubChem CID89299444
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC NameN-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide
SMILESC=CC(CC1CCC1)C(=O)Nc1cc2nc(-c3ccc(NC(=O)C4CCCCC4)cc3)[nH]c2cn1
InChIInChI=1S/C28H33N5O2/c1-2-19(15-18-7-6-8-18)27(34)33-25-16-23-24(17-29-25)32-26(31-23)20-11-13-22(14-12-20)30-28(35)21-9-4-3-5-10-21/h2,11-14,16-19,21H,1,3-10,15H2,(H,30,35)(H,31,32)(H,29,33,34)
InChIKeyRPOUPSMOXPPYQQ-UHFFFAOYSA-N
XLogP6.07
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[6-[(4-fluorobenzoyl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cycloheptanecarboxamide
CID 71131023
N-[4-[6-[(3,4-dicyclopropylbenzoyl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cycloheptanecarboxamide
CID 143611711
N-[4-(1H-benzimidazol-2-yl)phenyl]cyclohexanecarboxamide
CID 2465476
2-[4-(cyclohexanecarbonylamino)phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 11407983
N-(4-chlorophenyl)-2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740072
N-cyclooctyl-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 142169240
[4-[[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]chloranium
CID 142812894
N-[2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 10161461
N-[2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]-3,4,5-trimethoxybenzamide
CID 20694954
N-[4-(6-formamido-1H-benzimidazol-2-yl)phenyl]piperidine-4-carboxamide
CID 142812767
N-[3-(1H-benzimidazol-2-yl)-5-(cyclohexanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 1278030
4-hydroxy-N-[4-[6-[(4-hydroxycyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]cyclohexane-1-carboxamide
CID 10140436

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide (CID 89299444) is N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide is C=CC(CC1CCC1)C(=O)Nc1cc2nc(-c3ccc(NC(=O)C4CCCCC4)cc3)[nH]c2cn1.
What is the InChIKey of N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide?
The InChIKey is RPOUPSMOXPPYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-2-19(15-18-7-6-8-18)27(34)33-25-16-23-24(17-29-25)32-26(31-23)20-11-13-22(14-12-20)30-28(35)21-9-4-3-5-10-21/h2,11-14,16-19,21H,1,3-10,15H2,(H,30,35)(H,31,32)(H,29,33,34).
What are the key properties of N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide?
N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 471.61 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2-(cyclobutylmethyl)but-3-enoylamino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 89299444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).