N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide

C29H27FN4O4 — CID 129270661

About N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide

N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 129270661) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 129270661
• Molecular Formula: C29H27FN4O4
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.20
• IUPAC Name: N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: N#Cc1cc(-c2ccnc(NC(=O)C3CC3c3ccccc3)c2)ccc1OC1CCN(C(=O)CO)CC1F
• InChI: InChI=1S/C29H27FN4O4/c30-24-16-34(28(36)17-35)11-9-26(24)38-25-7-6-19(12-21(25)15-31)20-8-10-32-27(13-20)33-29(37)23-14-22(23)18-4-2-1-3-5-18/h1-8,10,12-13,22-24,26,35H,9,11,14,16-17H2,(H,32,33,37)
• InChIKey: FWMNMURSHWSJTG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 115.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide (CID 129270661) is N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide is N#Cc1cc(-c2ccnc(NC(=O)C3CC3c3ccccc3)c2)ccc1OC1CCN(C(=O)CO)CC1F.

What is the InChIKey of N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is FWMNMURSHWSJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c30-24-16-34(28(36)17-35)11-9-26(24)38-25-7-6-19(12-21(25)15-31)20-8-10-32-27(13-20)33-29(37)23-14-22(23)18-4-2-1-3-5-18/h1-8,10,12-13,22-24,26,35H,9,11,14,16-17H2,(H,32,33,37).

What are the key properties of N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide?

N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 129270661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).