1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide

C25H26N6O2 — CID 55679814

IUPAC1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H26N6O2/c1-17-13-23(18(2)30(17)14-20-7-5-4-6-8-20)25(33)29-22-11-9-21(10-12-22)28-24(32)19(3)31-16-26-15-27-31/h4-13,15-16,19H,14H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyKZNFFKSTWIVIJV-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.20
Rot. Bonds7

About 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide

1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide (PubChem CID 55679814) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
PubChem CID55679814
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H26N6O2/c1-17-13-23(18(2)30(17)14-20-7-5-4-6-8-20)25(33)29-22-11-9-21(10-12-22)28-24(32)19(3)31-16-26-15-27-31/h4-13,15-16,19H,14H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyKZNFFKSTWIVIJV-UHFFFAOYSA-N
XLogP4.20
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-[4-(carbamoylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55528829
2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
CID 47055269
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
CID 65345877
5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55622456
2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46439736
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
2-(difluoromethoxy)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064673
1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide
CID 46402616
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
N-[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42957341
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide (CID 55679814) is 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide?
The InChIKey is KZNFFKSTWIVIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-17-13-23(18(2)30(17)14-20-7-5-4-6-8-20)25(33)29-22-11-9-21(10-12-22)28-24(32)19(3)31-16-26-15-27-31/h4-13,15-16,19H,14H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide?
1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 55679814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).