N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide

C23H19ClF3N7O — CID 10278727

About N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide

N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide (PubChem CID 10278727) has the molecular formula C23H19ClF3N7O and a molecular weight of 501.90 g/mol. Its IUPAC name is N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide
• PubChem CID: 10278727
• Molecular Formula: C23H19ClF3N7O
• Molecular Weight: 501.90 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide
• SMILES: O=C(Cc1ccnc(NCC(F)(F)c2ccccn2)c1F)NCc1cc(Cl)ccc1-n1cncn1
• InChI: InChI=1S/C23H19ClF3N7O/c24-17-4-5-18(34-14-28-13-33-34)16(9-17)11-31-20(35)10-15-6-8-30-22(21(15)25)32-12-23(26,27)19-3-1-2-7-29-19/h1-9,13-14H,10-12H2,(H,30,32)(H,31,35)
• InChIKey: RUQKCCHODMSHGV-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.90
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide?

The IUPAC name of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide (CID 10278727) is N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide.

What is the SMILES notation for N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide?

The canonical SMILES for N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide is O=C(Cc1ccnc(NCC(F)(F)c2ccccn2)c1F)NCc1cc(Cl)ccc1-n1cncn1.

What is the InChIKey of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide?

The InChIKey is RUQKCCHODMSHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N7O/c24-17-4-5-18(34-14-28-13-33-34)16(9-17)11-31-20(35)10-15-6-8-30-22(21(15)25)32-12-23(26,27)19-3-1-2-7-29-19/h1-9,13-14H,10-12H2,(H,30,32)(H,31,35).

What are the key properties of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide?

N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide has a molecular weight of 501.90 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide is sourced from PubChem (CID 10278727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).