2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide

C24H29FN6O — CID 164624908

IUPAC2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)NCCC[C@@]3(F)CCCNC3)cc(Cc3ccccc3)n2)nn1
InChIInChI=1S/C24H29FN6O/c1-31-16-22(29-30-31)21-15-19(14-20(28-21)13-18-7-3-2-4-8-18)23(32)27-12-6-10-24(25)9-5-11-26-17-24/h2-4,7-8,14-16,26H,5-6,9-13,17H2,1H3,(H,27,32)/t24-/m0/s1
InChIKeyBSBOQPNAEBOCDQ-DEOSSOPVSA-N
MW436.54 g/mol
LogP3.07
Rot. Bonds8

About 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide

2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide (PubChem CID 164624908) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
PubChem CID164624908
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)NCCC[C@@]3(F)CCCNC3)cc(Cc3ccccc3)n2)nn1
InChIInChI=1S/C24H29FN6O/c1-31-16-22(29-30-31)21-15-19(14-20(28-21)13-18-7-3-2-4-8-18)23(32)27-12-6-10-24(25)9-5-11-26-17-24/h2-4,7-8,14-16,26H,5-6,9-13,17H2,1H3,(H,27,32)/t24-/m0/s1
InChIKeyBSBOQPNAEBOCDQ-DEOSSOPVSA-N
XLogP3.07
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide?
The IUPAC name of 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide (CID 164624908) is 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide is Cn1cc(-c2cc(C(=O)NCCC[C@@]3(F)CCCNC3)cc(Cc3ccccc3)n2)nn1.
What is the InChIKey of 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide?
The InChIKey is BSBOQPNAEBOCDQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-31-16-22(29-30-31)21-15-19(14-20(28-21)13-18-7-3-2-4-8-18)23(32)27-12-6-10-24(25)9-5-11-26-17-24/h2-4,7-8,14-16,26H,5-6,9-13,17H2,1H3,(H,27,32)/t24-/m0/s1.
What are the key properties of 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide?
2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 164624908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).