5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide

C29H31N5O2 — CID 70872312

IUPAC5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1cncc(C(=O)NC(C)C)c1
InChIInChI=1S/C29H31N5O2/c1-19(2)32-28(35)25-14-26(18-31-17-25)33-27-15-24(7-4-20(27)3)29(36)34-12-10-23(11-13-34)22-8-5-21(16-30)6-9-22/h4-9,14-15,17-19,23,33H,10-13H2,1-3H3,(H,32,35)
InChIKeyMLIBJYGNQWFFKE-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.16
Rot. Bonds6

About 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide

5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 70872312) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide
PubChem CID70872312
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1cncc(C(=O)NC(C)C)c1
InChIInChI=1S/C29H31N5O2/c1-19(2)32-28(35)25-14-26(18-31-17-25)33-27-15-24(7-4-20(27)3)29(36)34-12-10-23(11-13-34)22-8-5-21(16-30)6-9-22/h4-9,14-15,17-19,23,33H,10-13H2,1-3H3,(H,32,35)
InChIKeyMLIBJYGNQWFFKE-UHFFFAOYSA-N
XLogP5.16
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide (CID 70872312) is 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1cncc(C(=O)NC(C)C)c1.
What is the InChIKey of 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is MLIBJYGNQWFFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-19(2)32-28(35)25-14-26(18-31-17-25)33-27-15-24(7-4-20(27)3)29(36)34-12-10-23(11-13-34)22-8-5-21(16-30)6-9-22/h4-9,14-15,17-19,23,33H,10-13H2,1-3H3,(H,32,35).
What are the key properties of 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide?
5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 70872312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).