4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline

C25H18ClF4N7 — CID 167421855

About 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline

4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline (PubChem CID 167421855) has the molecular formula C25H18ClF4N7 and a molecular weight of 527.91 g/mol. Its IUPAC name is 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline.

Molecular Properties

• Compound Name: 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline
• PubChem CID: 167421855
• Molecular Formula: C25H18ClF4N7
• Molecular Weight: 527.91 g/mol
• Exact Mass: 527.12
• IUPAC Name: 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline
• SMILES: Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccc(F)cc2)n2cc(-c3cnnn3C(F)F)cn2)nc1
• InChI: InChI=1S/C25H18ClF4N7/c26-18-6-7-19(31)23(24(18)28)15-3-8-20(32-10-15)21(9-14-1-4-17(27)5-2-14)36-13-16(11-34-36)22-12-33-35-37(22)25(29)30/h1-8,10-13,21,25H,9,31H2
• InChIKey: RQLXSKATWHVCGO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 87.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.91
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline?

The IUPAC name of 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline (CID 167421855) is 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline.

What is the SMILES notation for 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline?

The canonical SMILES for 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline is Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccc(F)cc2)n2cc(-c3cnnn3C(F)F)cn2)nc1.

What is the InChIKey of 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline?

The InChIKey is RQLXSKATWHVCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N7/c26-18-6-7-19(31)23(24(18)28)15-3-8-20(32-10-15)21(9-14-1-4-17(27)5-2-14)36-13-16(11-34-36)22-12-33-35-37(22)25(29)30/h1-8,10-13,21,25H,9,31H2.

What are the key properties of 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline?

4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline has a molecular weight of 527.91 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[6-[1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-(4-fluorophenyl)ethyl]-3-pyridinyl]-3-fluoroaniline is sourced from PubChem (CID 167421855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).