3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile

C26H22F4N6O2 — CID 177168659

IUPAC3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile
SMILESC[C@H]1C[C@H](c2cc3c(=O)n(C)c(C(F)(F)F)nc3c(-c3ccc(C#N)cc3F)n2)C[C@@H](c2cnn(C)c2)O1
InChIInChI=1S/C26H22F4N6O2/c1-13-6-15(8-21(38-13)16-11-32-35(2)12-16)20-9-18-23(34-25(26(28,29)30)36(3)24(18)37)22(33-20)17-5-4-14(10-31)7-19(17)27/h4-5,7,9,11-13,15,21H,6,8H2,1-3H3/t13-,15-,21-/m0/s1
InChIKeyQHPOAWCCCHUBJE-YHQOMNDMSA-N
MW526.49 g/mol
LogP4.78
Rot. Bonds3

About 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile

3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile (PubChem CID 177168659) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile
PubChem CID177168659
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile
SMILESC[C@H]1C[C@H](c2cc3c(=O)n(C)c(C(F)(F)F)nc3c(-c3ccc(C#N)cc3F)n2)C[C@@H](c2cnn(C)c2)O1
InChIInChI=1S/C26H22F4N6O2/c1-13-6-15(8-21(38-13)16-11-32-35(2)12-16)20-9-18-23(34-25(26(28,29)30)36(3)24(18)37)22(33-20)17-5-4-14(10-31)7-19(17)27/h4-5,7,9,11-13,15,21H,6,8H2,1-3H3/t13-,15-,21-/m0/s1
InChIKeyQHPOAWCCCHUBJE-YHQOMNDMSA-N
XLogP4.78
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-4-[3-methyl-6-[(2S,4R,6R)-2-methyl-6-(2-oxo-1H-pyridin-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile
CID 177168744
3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 177168717
8-(4-chlorophenyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
CID 172612161
4-[6-[2,2-difluoro-6-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,3-dimethyl-4-oxopyrido[3,4-d]pyrimidin-8-yl]-3-fluorobenzonitrile
CID 177168620
6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 170711577
4-[3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 176824877
4-[3-methyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 176824867
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine
CID 157044366
3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 176824919
6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 177168736
5-[1-[8-(4-cyano-2-fluorophenyl)-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]oxypyrazine-2-carbonitrile
CID 176824841
13-(2,4-difluorophenyl)-11-[(2R)-2-methyl-6-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151909

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile (CID 177168659) is 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile is C[C@H]1C[C@H](c2cc3c(=O)n(C)c(C(F)(F)F)nc3c(-c3ccc(C#N)cc3F)n2)C[C@@H](c2cnn(C)c2)O1.
What is the InChIKey of 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile?
The InChIKey is QHPOAWCCCHUBJE-YHQOMNDMSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-13-6-15(8-21(38-13)16-11-32-35(2)12-16)20-9-18-23(34-25(26(28,29)30)36(3)24(18)37)22(33-20)17-5-4-14(10-31)7-19(17)27/h4-5,7,9,11-13,15,21H,6,8H2,1-3H3/t13-,15-,21-/m0/s1.
What are the key properties of 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile?
3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile has a molecular weight of 526.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-methyl-6-[(2S,4S,6S)-2-methyl-6-(1-methylpyrazol-4-yl)oxan-4-yl]-4-oxo-2-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-yl]benzonitrile is sourced from PubChem (CID 177168659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).