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,2S)-2-fluorocyclopropyl]pyridine-3-carboxamide

C23H19ClF4N8O3 — CID 142564400

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,2S)-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-/m0/s1
InChIKeyXVLQLQXNOPOWQG-BBWFWOEESA-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,2S)-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,2S)-2-fluorocyclopropyl]pyridine-3-carboxamide (PubChem CID 142564400) 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,2S)-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,2S)-2-fluorocyclopropyl]pyridine-3-carboxamide
PubChem CID142564400
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,2S)-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-/m0/s1
InChIKeyXVLQLQXNOPOWQG-BBWFWOEESA-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,2S)-2-fluorocyclopropyl]pyridine-3-carboxamide with MolForge

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Related Compounds

US11149023, Example 63
CID 154621891
US11149023, Example 34
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,2S)-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,2S)-2-fluorocyclopropyl]pyridine-3-carboxamide (CID 142564400) 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,2S)-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,2S)-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,2S)-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,2S)-2-fluorocyclopropyl]pyridine-3-carboxamide?
The InChIKey is XVLQLQXNOPOWQG-BBWFWOEESA-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-/m0/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,2S)-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,2S)-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,2S)-2-fluorocyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 142564400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).