1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide

C22H26N6O2 — CID 172656764

IUPAC1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide
SMILESCc1nc(C2CCN(C(=O)c3ccc(C)c(NC(=O)c4cccn4C)c3)CC2)n[nH]1
InChIInChI=1S/C22H26N6O2/c1-14-6-7-17(13-18(14)24-21(29)19-5-4-10-27(19)3)22(30)28-11-8-16(9-12-28)20-23-15(2)25-26-20/h4-7,10,13,16H,8-9,11-12H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyVOSQTIHFODFIDI-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.03
Rot. Bonds4

About 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide

1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide (PubChem CID 172656764) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide
PubChem CID172656764
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide
SMILESCc1nc(C2CCN(C(=O)c3ccc(C)c(NC(=O)c4cccn4C)c3)CC2)n[nH]1
InChIInChI=1S/C22H26N6O2/c1-14-6-7-17(13-18(14)24-21(29)19-5-4-10-27(19)3)22(30)28-11-8-16(9-12-28)20-23-15(2)25-26-20/h4-7,10,13,16H,8-9,11-12H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyVOSQTIHFODFIDI-UHFFFAOYSA-N
XLogP3.03
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide (CID 172656764) is 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide is Cc1nc(C2CCN(C(=O)c3ccc(C)c(NC(=O)c4cccn4C)c3)CC2)n[nH]1.
What is the InChIKey of 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide?
The InChIKey is VOSQTIHFODFIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14-6-7-17(13-18(14)24-21(29)19-5-4-10-27(19)3)22(30)28-11-8-16(9-12-28)20-23-15(2)25-26-20/h4-7,10,13,16H,8-9,11-12H2,1-3H3,(H,24,29)(H,23,25,26).
What are the key properties of 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide?
1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-methyl-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 172656764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).