4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole

C25H23ClF4N6O — CID 166122429

IUPAC4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole
SMILESFc1cc(Cl)ccc1-c1ncnc2nc(CC(F)(F)F)cnc12.c1nn(C2CC2)cc1C1CCCCO1
InChIInChI=1S/C14H7ClF4N4.C11H16N2O/c15-7-1-2-9(10(16)3-7)11-12-13(22-6-21-11)23-8(5-20-12)4-14(17,18)19;1-2-6-14-11(3-1)9-7-12-13(8-9)10-4-5-10/h1-3,5-6H,4H2;7-8,10-11H,1-6H2
InChIKeyNQLJLVXHIDFAOY-UHFFFAOYSA-N
MW534.95 g/mol
LogP6.44
Rot. Bonds4

About 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole

4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole (PubChem CID 166122429) has the molecular formula C25H23ClF4N6O and a molecular weight of 534.95 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole
PubChem CID166122429
Molecular FormulaC25H23ClF4N6O
Molecular Weight534.95 g/mol
Exact Mass534.16
IUPAC Name4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole
SMILESFc1cc(Cl)ccc1-c1ncnc2nc(CC(F)(F)F)cnc12.c1nn(C2CC2)cc1C1CCCCO1
InChIInChI=1S/C14H7ClF4N4.C11H16N2O/c15-7-1-2-9(10(16)3-7)11-12-13(22-6-21-11)23-8(5-20-12)4-14(17,18)19;1-2-6-14-11(3-1)9-7-12-13(8-9)10-4-5-10/h1-3,5-6H,4H2;7-8,10-11H,1-6H2
InChIKeyNQLJLVXHIDFAOY-UHFFFAOYSA-N
XLogP6.44
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane
CID 166121626
1-cyclopropyl-4-(oxan-2-yl)pyrazole;4-(2-fluoro-4-methoxyphenyl)-6,7-dimethylpteridine
CID 166122263
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-cyclopropyl-4-(4-fluorooxan-2-yl)pyrazole
CID 166122886
4-(2,4-difluorophenyl)-6,7-dimethylpteridine;4-[(2R)-oxan-2-yl]-1-(oxetan-3-yl)pyrazole
CID 166122277
6-chloro-4-(2,4-difluorophenyl)-7-methylpyrido[2,3-d]pyrimidine;1-cyclopropyl-4-(oxan-2-yl)pyrazole
CID 166122557
4-(4-chloro-2-fluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine
CID 157044908
4-(2,4-difluorophenyl)-6,7-dimethylpteridine;1-(2-fluoroethyl)-4-(oxan-2-yl)pyrazole
CID 166122042
5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine
CID 166561383
(2S,6S)-4-[4-(4-chloro-2-fluorophenyl)-7-methylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044817
CID 166122324
CID 166122324
4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine
CID 166561399
4-(4-chloro-2-fluorophenyl)-2-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpyrido[2,3-d]pyrimidine
CID 157045736

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole (CID 166122429) is 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole is Fc1cc(Cl)ccc1-c1ncnc2nc(CC(F)(F)F)cnc12.c1nn(C2CC2)cc1C1CCCCO1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole?
The InChIKey is NQLJLVXHIDFAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4N4.C11H16N2O/c15-7-1-2-9(10(16)3-7)11-12-13(22-6-21-11)23-8(5-20-12)4-14(17,18)19;1-2-6-14-11(3-1)9-7-12-13(8-9)10-4-5-10/h1-3,5-6H,4H2;7-8,10-11H,1-6H2.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole?
4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole has a molecular weight of 534.95 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole is sourced from PubChem (CID 166122429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).