4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine

C27H22F4N6 — CID 178120715

IUPAC4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine
SMILESCc1nc2nc(-c3cccc(-c4cnn(C(C)C)c4)c3)nc(-c3ccc(C(F)(F)F)cc3F)c2nc1C
InChIInChI=1S/C27H22F4N6/c1-14(2)37-13-19(12-32-37)17-6-5-7-18(10-17)25-35-23(24-26(36-25)34-16(4)15(3)33-24)21-9-8-20(11-22(21)28)27(29,30)31/h5-14H,1-4H3
InChIKeyFFMXSEYFXSPVHN-UHFFFAOYSA-N
MW506.51 g/mol
LogP6.97
Rot. Bonds4

About 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine

4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine (PubChem CID 178120715) has the molecular formula C27H22F4N6 and a molecular weight of 506.51 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine
PubChem CID178120715
Molecular FormulaC27H22F4N6
Molecular Weight506.51 g/mol
Exact Mass506.18
IUPAC Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine
SMILESCc1nc2nc(-c3cccc(-c4cnn(C(C)C)c4)c3)nc(-c3ccc(C(F)(F)F)cc3F)c2nc1C
InChIInChI=1S/C27H22F4N6/c1-14(2)37-13-19(12-32-37)17-6-5-7-18(10-17)25-35-23(24-26(36-25)34-16(4)15(3)33-24)21-9-8-20(11-22(21)28)27(29,30)31/h5-14H,1-4H3
InChIKeyFFMXSEYFXSPVHN-UHFFFAOYSA-N
XLogP6.97
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,4-difluorophenyl)-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine
CID 178120565
4-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,7-dimethylpteridine
CID 178120608
4-(2,4-difluoro-3-methylphenyl)-6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridine
CID 178120578
2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline
CID 170835769
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-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[3-(oxolan-3-yl)phenyl]pteridine
CID 178120692
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]-6-methylmorpholine
CID 166122547
1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine
CID 178120713
3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline
CID 171906281
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
4-naphthalen-1-yl-1-propan-2-ylpyrazole
CID 97034287

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine (CID 178120715) is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine is Cc1nc2nc(-c3cccc(-c4cnn(C(C)C)c4)c3)nc(-c3ccc(C(F)(F)F)cc3F)c2nc1C.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine?
The InChIKey is FFMXSEYFXSPVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6/c1-14(2)37-13-19(12-32-37)17-6-5-7-18(10-17)25-35-23(24-26(36-25)34-16(4)15(3)33-24)21-9-8-20(11-22(21)28)27(29,30)31/h5-14H,1-4H3.
What are the key properties of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine?
4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine has a molecular weight of 506.51 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine is sourced from PubChem (CID 178120715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).