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

C23H19ClF4N8O3 — CID 142564394

IUPAC2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]1F)c1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C23H19ClF4N8O3/c24-13-5-3-12(4-6-13)19-33-35(22(39)34(19)9-17(37)23(26,27)28)10-18-30-11-36(32-18)20-14(2-1-7-29-20)21(38)31-16-8-15(16)25/h1-7,11,15-17,37H,8-10H2,(H,31,38)/t15-,16-,17+/m1/s1
InChIKeyXVLQLQXNOPOWQG-ZACQAIPSSA-N
MW566.90 g/mol
LogP2.15
Rot. Bonds8

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

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide (PubChem CID 142564394) has the molecular formula C23H19ClF4N8O3 and a molecular weight of 566.90 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide
PubChem CID142564394
Molecular FormulaC23H19ClF4N8O3
Molecular Weight566.90 g/mol
Exact Mass566.12
IUPAC Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]1F)c1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C23H19ClF4N8O3/c24-13-5-3-12(4-6-13)19-33-35(22(39)34(19)9-17(37)23(26,27)28)10-18-30-11-36(32-18)20-14(2-1-7-29-20)21(38)31-16-8-15(16)25/h1-7,11,15-17,37H,8-10H2,(H,31,38)/t15-,16-,17+/m1/s1
InChIKeyXVLQLQXNOPOWQG-ZACQAIPSSA-N
XLogP2.15
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.90
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US11149023, Example 63
CID 154621891
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CID 162678028
US11149023, Example 61
CID 142564202
US11149023, Example 27
CID 142564204
US11149023, Example 29
CID 142564207
US11149023, Example 69
CID 142564208
US11149023, Example 14
CID 142564209
US11149023, Example 7
CID 142564210
US11149023, Example 18
CID 142564212
US11149023, Example 1
CID 142564217
US11149023, Example 57
CID 142564218
US11149023, Example 59
CID 142564219

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide (CID 142564394) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide is O=C(N[C@@H]1C[C@H]1F)c1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.
What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide?
The InChIKey is XVLQLQXNOPOWQG-ZACQAIPSSA-N. The full InChI is InChI=1S/C23H19ClF4N8O3/c24-13-5-3-12(4-6-13)19-33-35(22(39)34(19)9-17(37)23(26,27)28)10-18-30-11-36(32-18)20-14(2-1-7-29-20)21(38)31-16-8-15(16)25/h1-7,11,15-17,37H,8-10H2,(H,31,38)/t15-,16-,17+/m1/s1.
What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide?
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide has a molecular weight of 566.90 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2R)-2-fluorocyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 142564394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).