4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile

C26H21F3N6O2 — CID 118860505

IUPAC4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)NCC2)[C@H]1c1ccc(C#N)cc1-c1cnn(C)c1
InChIInChI=1S/C26H21F3N6O2/c1-33-14-16(13-32-33)20-10-15(12-30)6-7-19(20)23-22-21(8-9-31-24(22)36)35(25(37)34(23)2)18-5-3-4-17(11-18)26(27,28)29/h3-7,10-11,13-14,23H,8-9H2,1-2H3,(H,31,36)/t23-/m1/s1
InChIKeyMAIUKEWXJGYVRS-HSZRJFAPSA-N
MW506.49 g/mol
LogP4.36
Rot. Bonds3

About 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile

4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 118860505) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
PubChem CID118860505
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)NCC2)[C@H]1c1ccc(C#N)cc1-c1cnn(C)c1
InChIInChI=1S/C26H21F3N6O2/c1-33-14-16(13-32-33)20-10-15(12-30)6-7-19(20)23-22-21(8-9-31-24(22)36)35(25(37)34(23)2)18-5-3-4-17(11-18)26(27,28)29/h3-7,10-11,13-14,23H,8-9H2,1-2H3,(H,31,36)/t23-/m1/s1
InChIKeyMAIUKEWXJGYVRS-HSZRJFAPSA-N
XLogP4.36
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
The IUPAC name of 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile (CID 118860505) is 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)NCC2)[C@H]1c1ccc(C#N)cc1-c1cnn(C)c1.
What is the InChIKey of 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
The InChIKey is MAIUKEWXJGYVRS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-33-14-16(13-32-33)20-10-15(12-30)6-7-19(20)23-22-21(8-9-31-24(22)36)35(25(37)34(23)2)18-5-3-4-17(11-18)26(27,28)29/h3-7,10-11,13-14,23H,8-9H2,1-2H3,(H,31,36)/t23-/m1/s1.
What are the key properties of 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile has a molecular weight of 506.49 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 118860505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).