4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine

C27H22F4N6O — CID 178120608

IUPAC4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine
SMILESCOCCn1cc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4F)c4nc(C)c(C)nc4n3)c2)cn1
InChIInChI=1S/C27H22F4N6O/c1-15-16(2)34-26-24(33-15)23(21-8-7-20(12-22(21)28)27(29,30)31)35-25(36-26)18-6-4-5-17(11-18)19-13-32-37(14-19)9-10-38-3/h4-8,11-14H,9-10H2,1-3H3
InChIKeyZPMUDCXBAQKCFG-UHFFFAOYSA-N
MW522.51 g/mol
LogP6.04
Rot. Bonds6

About 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine

4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine (PubChem CID 178120608) has the molecular formula C27H22F4N6O and a molecular weight of 522.51 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine
PubChem CID178120608
Molecular FormulaC27H22F4N6O
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine
SMILESCOCCn1cc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4F)c4nc(C)c(C)nc4n3)c2)cn1
InChIInChI=1S/C27H22F4N6O/c1-15-16(2)34-26-24(33-15)23(21-8-7-20(12-22(21)28)27(29,30)31)35-25(36-26)18-6-4-5-17(11-18)19-13-32-37(14-19)9-10-38-3/h4-8,11-14H,9-10H2,1-3H3
InChIKeyZPMUDCXBAQKCFG-UHFFFAOYSA-N
XLogP6.04
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine
CID 178120715
4-(4-chloro-2-fluorophenyl)-2-[3-(1-ethylpyrazol-4-yl)phenyl]-6,7-dimethylpteridine
CID 178120704
4-(2,4-difluoro-3-methylphenyl)-6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridine
CID 178120578
1-(3-methoxypropyl)-4-(3-phenylphenyl)pyrazole
CID 166333734
N-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]acetamide
CID 154687718
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine
CID 166122547
1-(difluoromethyl)pyrazole;4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
CID 166122147
(2S,6R)-2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
CID 166121777
4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
CID 171116020
2-[4-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazol-1-yl]ethanol
CID 172649303
1-(2-methoxyethyl)-4-[4-(4-methoxyphenoxy)phenyl]pyrazole
CID 166333732
1-(2-methoxyethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine
CID 43728941

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine (CID 178120608) is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine is COCCn1cc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)cc4F)c4nc(C)c(C)nc4n3)c2)cn1.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine?
The InChIKey is ZPMUDCXBAQKCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O/c1-15-16(2)34-26-24(33-15)23(21-8-7-20(12-22(21)28)27(29,30)31)35-25(36-26)18-6-4-5-17(11-18)19-13-32-37(14-19)9-10-38-3/h4-8,11-14H,9-10H2,1-3H3.
What are the key properties of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine?
4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine has a molecular weight of 522.51 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine is sourced from PubChem (CID 178120608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).