N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide

C27H29N5O2 — CID 67246740

IUPACN-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C(=O)c1cccc(-n2ccnc2)c1)C(CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C27H29N5O2/c1-30-16-7-12-25(30)26(33)29-14-13-23(18-21-8-4-3-5-9-21)31(2)27(34)22-10-6-11-24(19-22)32-17-15-28-20-32/h3-12,15-17,19-20,23H,13-14,18H2,1-2H3,(H,29,33)
InChIKeyWMYSXYGFAPIORU-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.71
Rot. Bonds9

About N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide

N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide (PubChem CID 67246740) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
PubChem CID67246740
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C(=O)c1cccc(-n2ccnc2)c1)C(CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C27H29N5O2/c1-30-16-7-12-25(30)26(33)29-14-13-23(18-21-8-4-3-5-9-21)31(2)27(34)22-10-6-11-24(19-22)32-17-15-28-20-32/h3-12,15-17,19-20,23H,13-14,18H2,1-2H3,(H,29,33)
InChIKeyWMYSXYGFAPIORU-UHFFFAOYSA-N
XLogP3.71
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide
CID 123296224
N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
CID 46864581
N,1,3-trimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]indole-4-carboxamide
CID 77254056
N,2-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-6-propan-2-ylpyridine-4-carboxamide
CID 67261886
N,1-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]indazole-4-carboxamide
CID 67262265
2-ethoxy-N,6-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-4-carboxamide
CID 67246696
N,2-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1,6-naphthyridine-3-carboxamide
CID 67261697
N,2,5-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 67260802
N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1,8-naphthyridine-4-carboxamide
CID 53250073
4,6-dichloro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
CID 87324298
3,5-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
CID 67261664
4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
CID 87329161

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide (CID 67246740) is N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide is CN(C(=O)c1cccc(-n2ccnc2)c1)C(CCNC(=O)c1cccn1C)Cc1ccccc1.
What is the InChIKey of N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is WMYSXYGFAPIORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-30-16-7-12-25(30)26(33)29-14-13-23(18-21-8-4-3-5-9-21)31(2)27(34)22-10-6-11-24(19-22)32-17-15-28-20-32/h3-12,15-17,19-20,23H,13-14,18H2,1-2H3,(H,29,33).
What are the key properties of N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 67246740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).