3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile

C24H19ClF3N7O4 — CID 175500920

About 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile

3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile (PubChem CID 175500920) has the molecular formula C24H19ClF3N7O4 and a molecular weight of 561.91 g/mol. Its IUPAC name is 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile
• PubChem CID: 175500920
• Molecular Formula: C24H19ClF3N7O4
• Molecular Weight: 561.91 g/mol
• Exact Mass: 561.11
• IUPAC Name: 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile
• SMILES: Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)n(-c2cnc(C#N)c(Cl)c2)n1
• InChI: InChI=1S/C24H19ClF3N7O4/c1-10-32-24(35(33-10)13-4-14(25)17(5-29)30-7-13)23-22(38)20(21(37)18(9-36)39-23)34-8-12(6-31-34)11-2-15(26)19(28)16(27)3-11/h2-4,6-8,18,20-23,36-38H,9H2,1H3/t18-,20+,21+,22-,23-/m1/s1
• InChIKey: MHKSXILBZHYNKV-YDXQKAQTSA-N
• XLogP: 2.17
• TPSA: 155.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.91
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile?

The IUPAC name of 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile (CID 175500920) is 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile?

The canonical SMILES for 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)n(-c2cnc(C#N)c(Cl)c2)n1.

What is the InChIKey of 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile?

The InChIKey is MHKSXILBZHYNKV-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H19ClF3N7O4/c1-10-32-24(35(33-10)13-4-14(25)17(5-29)30-7-13)23-22(38)20(21(37)18(9-36)39-23)34-8-12(6-31-34)11-2-15(26)19(28)16(27)3-11/h2-4,6-8,18,20-23,36-38H,9H2,1H3/t18-,20+,21+,22-,23-/m1/s1.

What are the key properties of 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile?

3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile has a molecular weight of 561.91 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 175500920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).