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3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide

C23H18ClF5N8O3 — CID 155071403

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide
SMILESO=C(NC1CC1(F)F)c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C23H18ClF5N8O3/c24-13-5-3-12(4-6-13)19-34-36(21(40)35(19)9-16(38)23(27,28)29)10-17-31-11-37(33-17)14-2-1-7-30-18(14)20(39)32-15-8-22(15,25)26/h1-7,11,15-16,38H,8-10H2,(H,32,39)
InChIKeyFYBPXRHVKZUBKJ-UHFFFAOYSA-N
MW584.89 g/mol
LogP2.45
Rot. Bonds8

About 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide

3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide (PubChem CID 155071403) has the molecular formula C23H18ClF5N8O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide
PubChem CID155071403
Molecular FormulaC23H18ClF5N8O3
Molecular Weight584.89 g/mol
Exact Mass584.11
IUPAC Name3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide
SMILESO=C(NC1CC1(F)F)c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C23H18ClF5N8O3/c24-13-5-3-12(4-6-13)19-34-36(21(40)35(19)9-16(38)23(27,28)29)10-17-31-11-37(33-17)14-2-1-7-30-18(14)20(39)32-15-8-22(15,25)26/h1-7,11,15-16,38H,8-10H2,(H,32,39)
InChIKeyFYBPXRHVKZUBKJ-UHFFFAOYSA-N
XLogP2.45
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.89
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide?
The IUPAC name of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide (CID 155071403) is 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide is O=C(NC1CC1(F)F)c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.
What is the InChIKey of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide?
The InChIKey is FYBPXRHVKZUBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF5N8O3/c24-13-5-3-12(4-6-13)19-34-36(21(40)35(19)9-16(38)23(27,28)29)10-17-31-11-37(33-17)14-2-1-7-30-18(14)20(39)32-15-8-22(15,25)26/h1-7,11,15-16,38H,8-10H2,(H,32,39).
What are the key properties of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide?
3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide has a molecular weight of 584.89 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide is sourced from PubChem (CID 155071403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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