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

C27H21F4N5O3 — CID 177168744

IUPAC3-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
SMILESC[C@H]1C[C@@H](c2cc3c(=O)n(C)c(C(F)(F)F)nc3c(-c3ccc(C#N)cc3F)n2)C[C@H](c2cc[nH]c(=O)c2)O1
InChIInChI=1S/C27H21F4N5O3/c1-13-7-16(9-21(39-13)15-5-6-33-22(37)10-15)20-11-18-24(35-26(27(29,30)31)36(2)25(18)38)23(34-20)17-4-3-14(12-32)8-19(17)28/h3-6,8,10-11,13,16,21H,7,9H2,1-2H3,(H,33,37)/t13-,16+,21+/m0/s1
InChIKeyWRXKOASPVYBWOK-CQURBHOASA-N
MW539.49 g/mol
LogP4.74
Rot. Bonds3

About 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

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 (PubChem CID 177168744) has the molecular formula C27H21F4N5O3 and a molecular weight of 539.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID177168744
Molecular FormulaC27H21F4N5O3
Molecular Weight539.49 g/mol
Exact Mass539.16
IUPAC Name3-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
SMILESC[C@H]1C[C@@H](c2cc3c(=O)n(C)c(C(F)(F)F)nc3c(-c3ccc(C#N)cc3F)n2)C[C@H](c2cc[nH]c(=O)c2)O1
InChIInChI=1S/C27H21F4N5O3/c1-13-7-16(9-21(39-13)15-5-6-33-22(37)10-15)20-11-18-24(35-26(27(29,30)31)36(2)25(18)38)23(34-20)17-4-3-14(12-32)8-19(17)28/h3-6,8,10-11,13,16,21H,7,9H2,1-2H3,(H,33,37)/t13-,16+,21+/m0/s1
InChIKeyWRXKOASPVYBWOK-CQURBHOASA-N
XLogP4.74
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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
3-fluoro-4-[(Z)-N-[(2R,6S)-2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-C-[1-methyl-5-(methylamino)-6-oxo-2-(trifluoromethyl)pyrimidin-4-yl]carbonimidoyl]benzonitrile
CID 177168624
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
8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 177168735
3-fluoro-4-[2-[2-(2-methoxy-4-pyridinyl)-6-methylmorpholin-4-yl]-7-methyl-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzonitrile
CID 177322311
4-[2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-methyl-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]-3-fluorobenzonitrile
CID 177322296
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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](c2cc[nH]c(=O)c2)O1.
What is the InChIKey of 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?
The InChIKey is WRXKOASPVYBWOK-CQURBHOASA-N. The full InChI is InChI=1S/C27H21F4N5O3/c1-13-7-16(9-21(39-13)15-5-6-33-22(37)10-15)20-11-18-24(35-26(27(29,30)31)36(2)25(18)38)23(34-20)17-4-3-14(12-32)8-19(17)28/h3-6,8,10-11,13,16,21H,7,9H2,1-2H3,(H,33,37)/t13-,16+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 539.49 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177168744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).