[1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C22H18ClF3N6O — CID 22346590

About [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 22346590) has the molecular formula C22H18ClF3N6O and a molecular weight of 474.87 g/mol. Its IUPAC name is [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 22346590
• Molecular Formula: C22H18ClF3N6O
• Molecular Weight: 474.87 g/mol
• Exact Mass: 474.12
• IUPAC Name: [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
• SMILES: OCC1CCCN1c1nc(-c2ccnc(Cl)c2)c(-c2cccc(C(F)(F)F)c2)c2nncn12
• InChI: InChI=1S/C22H18ClF3N6O/c23-17-10-14(6-7-27-17)19-18(13-3-1-4-15(9-13)22(24,25)26)20-30-28-12-32(20)21(29-19)31-8-2-5-16(31)11-33/h1,3-4,6-7,9-10,12,16,33H,2,5,8,11H2
• InChIKey: YUGIQYOVPLDRHO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.87
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 22346590) is [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1nc(-c2ccnc(Cl)c2)c(-c2cccc(C(F)(F)F)c2)c2nncn12.

What is the InChIKey of [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The InChIKey is YUGIQYOVPLDRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O/c23-17-10-14(6-7-27-17)19-18(13-3-1-4-15(9-13)22(24,25)26)20-30-28-12-32(20)21(29-19)31-8-2-5-16(31)11-33/h1,3-4,6-7,9-10,12,16,33H,2,5,8,11H2.

What are the key properties of [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

[1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 474.87 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 22346590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).