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

C27H20F3N5O2 — CID 118694099

IUPAC4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1-c1ccncc1
InChIInChI=1S/C27H20F3N5O2/c1-34-24(20-6-5-16(15-31)13-21(20)17-7-10-32-11-8-17)23-22(9-12-33-25(23)36)35(26(34)37)19-4-2-3-18(14-19)27(28,29)30/h2-8,10-11,13-14,24H,9,12H2,1H3,(H,33,36)
InChIKeyBIWBLCFYFLOIEB-UHFFFAOYSA-N
MW503.48 g/mol
LogP5.03
Rot. Bonds3

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

4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile (PubChem CID 118694099) has the molecular formula C27H20F3N5O2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile
PubChem CID118694099
Molecular FormulaC27H20F3N5O2
Molecular Weight503.48 g/mol
Exact Mass503.16
IUPAC Name4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1-c1ccncc1
InChIInChI=1S/C27H20F3N5O2/c1-34-24(20-6-5-16(15-31)13-21(20)17-7-10-32-11-8-17)23-22(9-12-33-25(23)36)35(26(34)37)19-4-2-3-18(14-19)27(28,29)30/h2-8,10-11,13-14,24H,9,12H2,1H3,(H,33,36)
InChIKeyBIWBLCFYFLOIEB-UHFFFAOYSA-N
XLogP5.03
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Sj-733
CID 89508529
Bay-678
CID 23728722
N-methyl-7-(2-(3-(3-(trifluoromethyl)phenyl)ureido)ethyl)isoquinoline-3-carboxamide
CID 11407374
(S)-5-(5-Acetyl-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidin-4-yl)picolinonitrile
CID 68944900
(3S,4S)-2-butyl-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 71276322
(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 71276330
(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 89508562
4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 90024907
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 90348154
(4S)-1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502666
1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502672
3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502708

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile?
The IUPAC name of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile (CID 118694099) is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile?
The canonical SMILES for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1-c1ccncc1.
What is the InChIKey of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile?
The InChIKey is BIWBLCFYFLOIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2/c1-34-24(20-6-5-16(15-31)13-21(20)17-7-10-32-11-8-17)23-22(9-12-33-25(23)36)35(26(34)37)19-4-2-3-18(14-19)27(28,29)30/h2-8,10-11,13-14,24H,9,12H2,1H3,(H,33,36).
What are the key properties of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile?
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile has a molecular weight of 503.48 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 118694099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).