6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide

C29H29FN6O2 — CID 129101603

About 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide

6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide (PubChem CID 129101603) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide
• PubChem CID: 129101603
• Molecular Formula: C29H29FN6O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide
• SMILES: Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cn3)CC2)cc1NC(=O)c1ccc(N2CCC2)nc1
• InChI: InChI=1S/C29H29FN6O2/c1-19-14-20(2)24(34-27(37)22-5-7-26(33-18-22)35-10-3-11-35)15-23(19)28(38)36-12-8-29(30,9-13-36)25-6-4-21(16-31)17-32-25/h4-7,14-15,17-18H,3,8-13H2,1-2H3,(H,34,37)
• InChIKey: HIOSOWHZIOAIHD-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide?

The IUPAC name of 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide (CID 129101603) is 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide is Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cn3)CC2)cc1NC(=O)c1ccc(N2CCC2)nc1.

What is the InChIKey of 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide?

The InChIKey is HIOSOWHZIOAIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-19-14-20(2)24(34-27(37)22-5-7-26(33-18-22)35-10-3-11-35)15-23(19)28(38)36-12-8-29(30,9-13-36)25-6-4-21(16-31)17-32-25/h4-7,14-15,17-18H,3,8-13H2,1-2H3,(H,34,37).

What are the key properties of 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide?

6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 129101603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).