2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide

C25H23FN4O4 — CID 129256477

About 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide

2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 129256477) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 129256477
• Molecular Formula: C25H23FN4O4
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.17
• IUPAC Name: 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide
• SMILES: N#Cc1cc(-c2cccc(NC(=O)C3CC3C#N)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C25H23FN4O4/c26-21-13-30(24(32)14-31)7-6-23(21)34-22-5-4-16(8-18(22)12-28)15-2-1-3-19(9-15)29-25(33)20-10-17(20)11-27/h1-5,8-9,17,20-21,23,31H,6-7,10,13-14H2,(H,29,33)/t17?,20?,21-,23+/m1/s1
• InChIKey: DAPHZEWDMWXANU-CUNMTYRZSA-N
• XLogP: 2.63
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide (CID 129256477) is 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide is N#Cc1cc(-c2cccc(NC(=O)C3CC3C#N)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is DAPHZEWDMWXANU-CUNMTYRZSA-N. The full InChI is InChI=1S/C25H23FN4O4/c26-21-13-30(24(32)14-31)7-6-23(21)34-22-5-4-16(8-18(22)12-28)15-2-1-3-19(9-15)29-25(33)20-10-17(20)11-27/h1-5,8-9,17,20-21,23,31H,6-7,10,13-14H2,(H,29,33)/t17?,20?,21-,23+/m1/s1.

What are the key properties of 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide?

2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129256477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).