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

C22H18ClF3N8O — CID 10164111

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

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide (PubChem CID 10164111) has the molecular formula C22H18ClF3N8O and a molecular weight of 502.89 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
• PubChem CID: 10164111
• Molecular Formula: C22H18ClF3N8O
• Molecular Weight: 502.89 g/mol
• Exact Mass: 502.12
• IUPAC Name: 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
• SMILES: O=C(Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F)NCc1ncccc1-n1cncn1
• InChI: InChI=1S/C22H18ClF3N8O/c23-15-9-31-21(32-11-22(25,26)18-5-1-2-6-29-18)20(24)14(15)8-19(35)30-10-16-17(4-3-7-28-16)34-13-27-12-33-34/h1-7,9,12-13H,8,10-11H2,(H,30,35)(H,31,32)
• InChIKey: SVPWUISHDCDRMZ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.89
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide (CID 10164111) is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide.

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

The canonical SMILES for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide is O=C(Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F)NCc1ncccc1-n1cncn1.

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

The InChIKey is SVPWUISHDCDRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N8O/c23-15-9-31-21(32-11-22(25,26)18-5-1-2-6-29-18)20(24)14(15)8-19(35)30-10-16-17(4-3-7-28-16)34-13-27-12-33-34/h1-7,9,12-13H,8,10-11H2,(H,30,35)(H,31,32).

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

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide has a molecular weight of 502.89 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 10164111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).