N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C25H25F4N9O3 — CID 162124818

About N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 162124818) has the molecular formula C25H25F4N9O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 162124818
• Molecular Formula: C25H25F4N9O3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4ncccc4F)nn3)nn2)c1
• InChI: InChI=1S/C25H25F4N9O3/c1-25(28,29)41-18-5-2-4-16(10-18)11-31-23(39)21-14-37(35-33-21)9-7-17(26)13-38-15-22(34-36-38)24(40)32-12-20-19(27)6-3-8-30-20/h2-6,8,10,14-15,17H,7,9,11-13H2,1H3,(H,31,39)(H,32,40)
• InChIKey: ISDYMDACEJXCSI-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 162124818) is N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4ncccc4F)nn3)nn2)c1.

What is the InChIKey of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is ISDYMDACEJXCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c1-25(28,29)41-18-5-2-4-16(10-18)11-31-23(39)21-14-37(35-33-21)9-7-17(26)13-38-15-22(34-36-38)24(40)32-12-20-19(27)6-3-8-30-20/h2-6,8,10,14-15,17H,7,9,11-13H2,1H3,(H,31,39)(H,32,40).

What are the key properties of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 2.68, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 162124818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).