N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

C25H24FN7O3 — CID 129256486

About N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 129256486) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 129256486
• Molecular Formula: C25H24FN7O3
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
• SMILES: Cn1cc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3C#N)[C@H](F)C2)nn1
• InChI: InChI=1S/C25H24FN7O3/c1-32-14-21(30-31-32)25(35)33-9-7-23(19(26)13-33)36-22-5-4-16(10-17(22)12-27)20-11-18(6-8-28-20)29-24(34)15-2-3-15/h4-6,8,10-11,14-15,19,23H,2-3,7,9,13H2,1H3,(H,28,29,34)/t19-,23+/m1/s1
• InChIKey: VRHWYBZFYABOQY-XXBNENTESA-N
• XLogP: 2.73
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (CID 129256486) is N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is Cn1cc(C(=O)N2CC[C@H](Oc3ccc(-c4cc(NC(=O)C5CC5)ccn4)cc3C#N)[C@H](F)C2)nn1.

What is the InChIKey of N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?

The InChIKey is VRHWYBZFYABOQY-XXBNENTESA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-32-14-21(30-31-32)25(35)33-9-7-23(19(26)13-33)36-22-5-4-16(10-17(22)12-27)20-11-18(6-8-28-20)29-24(34)15-2-3-15/h4-6,8,10-11,14-15,19,23H,2-3,7,9,13H2,1H3,(H,28,29,34)/t19-,23+/m1/s1.

What are the key properties of N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?

N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 489.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-cyano-4-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).