(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane

C20H17ClF3N5O — CID 142391805

About (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 142391805) has the molecular formula C20H17ClF3N5O and a molecular weight of 435.84 g/mol. Its IUPAC name is (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 142391805
• Molecular Formula: C20H17ClF3N5O
• Molecular Weight: 435.84 g/mol
• Exact Mass: 435.11
• IUPAC Name: (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
• SMILES: COc1ccc(-n2c(C(F)F)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
• InChI: InChI=1S/C20H17ClF3N5O/c1-30-16-5-3-13(8-25-16)29-18(17(23)24)26-27-19(29)28-9-11-7-20(11,10-28)14-4-2-12(22)6-15(14)21/h2-6,8,11,17H,7,9-10H2,1H3/t11-,20-/m0/s1
• InChIKey: XQFHGMGKZMZFTF-YBTHPKLGSA-N
• XLogP: 4.18
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.84
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?

The IUPAC name of (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane (CID 142391805) is (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane is COc1ccc(-n2c(C(F)F)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1.

What is the InChIKey of (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?

The InChIKey is XQFHGMGKZMZFTF-YBTHPKLGSA-N. The full InChI is InChI=1S/C20H17ClF3N5O/c1-30-16-5-3-13(8-25-16)29-18(17(23)24)26-27-19(29)28-9-11-7-20(11,10-28)14-4-2-12(22)6-15(14)21/h2-6,8,11,17H,7,9-10H2,1H3/t11-,20-/m0/s1.

What are the key properties of (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?

(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 435.84 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 142391805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).