N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide

C22H18F5N5O4 — CID 152717066

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide (PubChem CID 152717066) has the molecular formula C22H18F5N5O4 and a molecular weight of 511.41 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide
• PubChem CID: 152717066
• Molecular Formula: C22H18F5N5O4
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.13
• IUPAC Name: N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1NC(=O)COc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H18F5N5O4/c23-21(24)7-14(8-28)32(12-21)19(34)10-30-20(35)16-5-6-29-9-17(16)31-18(33)11-36-15-3-1-13(2-4-15)22(25,26)27/h1-6,9,14H,7,10-12H2,(H,30,35)(H,31,33)
• InChIKey: ZUVCXEVFOADQLZ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide?

The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide (CID 152717066) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide?

The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1NC(=O)COc1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide?

The InChIKey is ZUVCXEVFOADQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N5O4/c23-21(24)7-14(8-28)32(12-21)19(34)10-30-20(35)16-5-6-29-9-17(16)31-18(33)11-36-15-3-1-13(2-4-15)22(25,26)27/h1-6,9,14H,7,10-12H2,(H,30,35)(H,31,33).

What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide?

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide has a molecular weight of 511.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 152717066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).