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

C44H32ClF7N8O2 — CID 157292988

IUPAC2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
SMILESC#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1.Fc1ccc(Cl)cc1C#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1
InChIInChI=1S/C25H17ClF4N4O.C19H15F3N4O/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;1-2-13-6-7-15-16(24-13)9-12(10-23-15)14-11-26(17-5-3-4-8-27-17)25-18(14)19(20,21)22/h5,7-9,11-14,23H,1-3,10H2;1,6-7,9-11,17H,3-5,8H2
InChIKeyBBADEWGWYBLTHK-UHFFFAOYSA-N
MW873.23 g/mol
LogP10.60
Rot. Bonds4

About 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine;2-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;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 157292988) has the molecular formula C44H32ClF7N8O2 and a molecular weight of 873.23 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;2-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;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
PubChem CID157292988
Molecular FormulaC44H32ClF7N8O2
Molecular Weight873.23 g/mol
Exact Mass872.22
IUPAC Name2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
SMILESC#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1.Fc1ccc(Cl)cc1C#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1
InChIInChI=1S/C25H17ClF4N4O.C19H15F3N4O/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;1-2-13-6-7-15-16(24-13)9-12(10-23-15)14-11-26(17-5-3-4-8-27-17)25-18(14)19(20,21)22/h5,7-9,11-14,23H,1-3,10H2;1,6-7,9-11,17H,3-5,8H2
InChIKeyBBADEWGWYBLTHK-UHFFFAOYSA-N
XLogP10.60
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.23
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

4-[3-[4-(6-Chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]-2,2-difluoropropyl]morpholine
CID 90289032
7-Bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146661719
7-Bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146661762
2-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine
CID 146661809
2-Ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 146662177
2-[2-(5-Chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 146662185
2-[3-(5-Chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine
CID 146662229
[6-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
CID 148323137
2-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridine
CID 150188317
[6-[3-(5-Chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
CID 150744417
2-[[6-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethanol
CID 153609273
6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-N-(2-methoxyethyl)-1,5-naphthyridin-3-amine
CID 153609427

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;2-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;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine (CID 157292988) is 2-[2-(5-chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine;2-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;2-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;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine is C#Cc1ccc2ncc(-c3cn(C4CCCCO4)nc3C(F)(F)F)cc2n1.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;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine?
The InChIKey is BBADEWGWYBLTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N4O.C19H15F3N4O/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;1-2-13-6-7-15-16(24-13)9-12(10-23-15)14-11-26(17-5-3-4-8-27-17)25-18(14)19(20,21)22/h5,7-9,11-14,23H,1-3,10H2;1,6-7,9-11,17H,3-5,8H2.
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-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;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 873.23 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 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;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 157292988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).