5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C24H20ClF5N8O3 — CID 142564554

IUPAC5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=C(c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H](O)C(F)(F)F)c2=O)n1)N1CCC(F)(F)C1
InChIInChI=1S/C24H20ClF5N8O3/c25-15-5-3-14(4-6-15)20-34-37(22(41)36(20)10-17(39)24(28,29)30)11-18-32-13-38(33-18)16-2-1-8-31-19(16)21(40)35-9-7-23(26,27)12-35/h1-6,8,13,17,39H,7,9-12H2/t17-/m1/s1
InChIKeyAAAADMZYPZVARX-QGZVFWFLSA-N
MW598.92 g/mol
LogP2.79
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 142564554) has the molecular formula C24H20ClF5N8O3 and a molecular weight of 598.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID142564554
Molecular FormulaC24H20ClF5N8O3
Molecular Weight598.92 g/mol
Exact Mass598.13
IUPAC Name5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=C(c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H](O)C(F)(F)F)c2=O)n1)N1CCC(F)(F)C1
InChIInChI=1S/C24H20ClF5N8O3/c25-15-5-3-14(4-6-15)20-34-37(22(41)36(20)10-17(39)24(28,29)30)11-18-32-13-38(33-18)16-2-1-8-31-19(16)21(40)35-9-7-23(26,27)12-35/h1-6,8,13,17,39H,7,9-12H2/t17-/m1/s1
InChIKeyAAAADMZYPZVARX-QGZVFWFLSA-N
XLogP2.79
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.92
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 142564554) is 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=C(c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H](O)C(F)(F)F)c2=O)n1)N1CCC(F)(F)C1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is AAAADMZYPZVARX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H20ClF5N8O3/c25-15-5-3-14(4-6-15)20-34-37(22(41)36(20)10-17(39)24(28,29)30)11-18-32-13-38(33-18)16-2-1-8-31-19(16)21(40)35-9-7-23(26,27)12-35/h1-6,8,13,17,39H,7,9-12H2/t17-/m1/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 598.92 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 142564554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).