2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine

C25H17ClF4N4O — CID 146662185

IUPAC2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
SMILESFc1ccc(Cl)cc1C#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1
InChIInChI=1S/C25H17ClF4N4O/c26-17-5-8-20(27)15(11-17)4-6-18-7-9-21-22(32-18)12-16(13-31-21)19-14-34(23-3-1-2-10-35-23)33-24(19)25(28,29)30/h5,7-9,11-14,23H,1-3,10H2
InChIKeyJXDCMHJRBRSDCO-UHFFFAOYSA-N
MW500.88 g/mol
LogP6.40
Rot. Bonds2

About 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine

2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 146662185) has the molecular formula C25H17ClF4N4O and a molecular weight of 500.88 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
PubChem CID146662185
Molecular FormulaC25H17ClF4N4O
Molecular Weight500.88 g/mol
Exact Mass500.10
IUPAC Name2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
SMILESFc1ccc(Cl)cc1C#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1
InChIInChI=1S/C25H17ClF4N4O/c26-17-5-8-20(27)15(11-17)4-6-18-7-9-21-22(32-18)12-16(13-31-21)19-14-34(23-3-1-2-10-35-23)33-24(19)25(28,29)30/h5,7-9,11-14,23H,1-3,10H2
InChIKeyJXDCMHJRBRSDCO-UHFFFAOYSA-N
XLogP6.40
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?
The IUPAC name of 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine (CID 146662185) is 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine.
What is the SMILES notation for 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?
The canonical SMILES for 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine is Fc1ccc(Cl)cc1C#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?
The InChIKey is JXDCMHJRBRSDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N4O/c26-17-5-8-20(27)15(11-17)4-6-18-7-9-21-22(32-18)12-16(13-31-21)19-14-34(23-3-1-2-10-35-23)33-24(19)25(28,29)30/h5,7-9,11-14,23H,1-3,10H2.
What are the key properties of 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?
2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 500.88 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 146662185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).