(2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol

C28H28ClF3N6O4 — CID 164563131

About (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol

(2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol (PubChem CID 164563131) has the molecular formula C28H28ClF3N6O4 and a molecular weight of 605.02 g/mol. Its IUPAC name is (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol
• PubChem CID: 164563131
• Molecular Formula: C28H28ClF3N6O4
• Molecular Weight: 605.02 g/mol
• Exact Mass: 604.18
• IUPAC Name: (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol
• SMILES: CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Cl)cnc2C2CC2)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1
• InChI: InChI=1S/C28H28ClF3N6O4/c1-12(39)25-26(41-3)23(37-11-16(9-34-37)15-6-18(30)21(32)19(31)7-15)24(40)27(42-25)28-35-13(2)36-38(28)20-8-17(29)10-33-22(20)14-4-5-14/h6-12,14,23-27,39-40H,4-5H2,1-3H3/t12?,23?,24?,25?,26-,27-/m1/s1
• InChIKey: SOLZQYNIRHDAKA-NSVWZINHSA-N
• XLogP: 4.22
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.02
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol?

The IUPAC name of (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol (CID 164563131) is (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol.

What is the SMILES notation for (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol?

The canonical SMILES for (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol is CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Cl)cnc2C2CC2)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1.

What is the InChIKey of (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol?

The InChIKey is SOLZQYNIRHDAKA-NSVWZINHSA-N. The full InChI is InChI=1S/C28H28ClF3N6O4/c1-12(39)25-26(41-3)23(37-11-16(9-34-37)15-6-18(30)21(32)19(31)7-15)24(40)27(42-25)28-35-13(2)36-38(28)20-8-17(29)10-33-22(20)14-4-5-14/h6-12,14,23-27,39-40H,4-5H2,1-3H3/t12?,23?,24?,25?,26-,27-/m1/s1.

What are the key properties of (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol?

(2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol has a molecular weight of 605.02 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol is sourced from PubChem (CID 164563131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).