4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile

C25H19F3N6O2 — CID 118860504

IUPAC4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cc(C#N)ccc2C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)NCC3)cn1
InChIInChI=1S/C25H19F3N6O2/c1-33-13-15(12-31-33)19-9-14(11-29)5-6-18(19)22-21-20(7-8-30-23(21)35)34(24(36)32-22)17-4-2-3-16(10-17)25(26,27)28/h2-6,9-10,12-13,22H,7-8H2,1H3,(H,30,35)(H,32,36)
InChIKeyINFUEYYUAMXEEZ-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.02
Rot. Bonds3

About 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile

4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 118860504) has the molecular formula C25H19F3N6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
PubChem CID118860504
Molecular FormulaC25H19F3N6O2
Molecular Weight492.46 g/mol
Exact Mass492.15
IUPAC Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cc(C#N)ccc2C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)NCC3)cn1
InChIInChI=1S/C25H19F3N6O2/c1-33-13-15(12-31-33)19-9-14(11-29)5-6-18(19)22-21-20(7-8-30-23(21)35)34(24(36)32-22)17-4-2-3-16(10-17)25(26,27)28/h2-6,9-10,12-13,22H,7-8H2,1H3,(H,30,35)(H,32,36)
InChIKeyINFUEYYUAMXEEZ-UHFFFAOYSA-N
XLogP4.02
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[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-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
The IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile (CID 118860504) is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile is Cn1cc(-c2cc(C#N)ccc2C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)NCC3)cn1.
What is the InChIKey of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
The InChIKey is INFUEYYUAMXEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2/c1-33-13-15(12-31-33)19-9-14(11-29)5-6-18(19)22-21-20(7-8-30-23(21)35)34(24(36)32-22)17-4-2-3-16(10-17)25(26,27)28/h2-6,9-10,12-13,22H,7-8H2,1H3,(H,30,35)(H,32,36).
What are the key properties of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile has a molecular weight of 492.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 118860504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).