(2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide

C24H21ClF5N9O3 — CID 142564437

About (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 142564437) has the molecular formula C24H21ClF5N9O3 and a molecular weight of 613.94 g/mol. Its IUPAC name is (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide
• PubChem CID: 142564437
• Molecular Formula: C24H21ClF5N9O3
• Molecular Weight: 613.94 g/mol
• Exact Mass: 613.14
• IUPAC Name: (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1CC(F)(F)CN1c1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C24H21ClF5N9O3/c25-14-3-1-13(2-4-14)21-35-38(22(42)36(21)9-18(40)24(28,29)30)10-19-33-12-39(34-19)17-8-32-6-5-15(17)37-11-23(26,27)7-16(37)20(31)41/h1-6,8,12,16,18,40H,7,9-11H2,(H2,31,41)/t16-,18-/m0/s1
• InChIKey: ITGZRPGKOVACGS-WMZOPIPTSA-N
• XLogP: 2.01
• TPSA: 149.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.94
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 142564437) is (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide is NC(=O)[C@@H]1CC(F)(F)CN1c1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.

What is the InChIKey of (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide?

The InChIKey is ITGZRPGKOVACGS-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H21ClF5N9O3/c25-14-3-1-13(2-4-14)21-35-38(22(42)36(21)9-18(40)24(28,29)30)10-19-33-12-39(34-19)17-8-32-6-5-15(17)37-11-23(26,27)7-16(37)20(31)41/h1-6,8,12,16,18,40H,7,9-11H2,(H2,31,41)/t16-,18-/m0/s1.

What are the key properties of (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide?

(2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 613.94 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[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]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 142564437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).