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

C27H20F3N5O2 — CID 118871588

IUPAC4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-3-ylbenzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1-c1cccnc1
InChIInChI=1S/C27H20F3N5O2/c1-34-24(20-8-7-16(14-31)12-21(20)17-4-3-10-32-15-17)23-22(9-11-33-25(23)36)35(26(34)37)19-6-2-5-18(13-19)27(28,29)30/h2-8,10,12-13,15,24H,9,11H2,1H3,(H,33,36)
InChIKeyKGXZROZFBSTIHN-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-3-ylbenzonitrile

4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-3-ylbenzonitrile (PubChem CID 118871588) 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-3-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-3-ylbenzonitrile
PubChem CID118871588
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-3-ylbenzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1-c1cccnc1
InChIInChI=1S/C27H20F3N5O2/c1-34-24(20-8-7-16(14-31)12-21(20)17-4-3-10-32-15-17)23-22(9-11-33-25(23)36)35(26(34)37)19-6-2-5-18(13-19)27(28,29)30/h2-8,10,12-13,15,24H,9,11H2,1H3,(H,33,36)
InChIKeyKGXZROZFBSTIHN-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-3-ylbenzonitrile with MolForge

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Related Compounds

Sj-733
CID 89508529
Bay-678
CID 23728722
N-methyl-7-(2-(3-(4-methyl-3-(trifluoromethyl)phenyl)ureido)ethyl)isoquinoline-3-carboxamide
CID 11224163
N-methyl-7-(2-(3-(3-(trifluoromethyl)phenyl)ureido)ethyl)isoquinoline-3-carboxamide
CID 11407374
7-(2-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)ethyl)-N-methylisoquinoline-3-carboxamide
CID 11407870
7-(2-(3-(4-fluoro-3-(trifluoromethyl)phenyl)ureido)ethyl)-N-methylisoquinoline-3-carboxamide
CID 11419121
(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
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 89508600
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 90348154

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-3-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-3-ylbenzonitrile (CID 118871588) is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-3-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-3-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-3-ylbenzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1-c1cccnc1.
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-3-ylbenzonitrile?
The InChIKey is KGXZROZFBSTIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2/c1-34-24(20-8-7-16(14-31)12-21(20)17-4-3-10-32-15-17)23-22(9-11-33-25(23)36)35(26(34)37)19-6-2-5-18(13-19)27(28,29)30/h2-8,10,12-13,15,24H,9,11H2,1H3,(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-3-ylbenzonitrile?
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-pyridin-3-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-3-ylbenzonitrile is sourced from PubChem (CID 118871588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).