3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

C29H22F3N5O4 — CID 131636196

IUPAC3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)N1CCc2nocc2C1
InChIInChI=1S/C29H22F3N5O4/c1-35-26(20-6-5-16(13-33)11-21(20)27(39)36-10-9-22-17(14-36)15-41-34-22)25-23(7-8-24(25)38)37(28(35)40)19-4-2-3-18(12-19)29(30,31)32/h2-6,11-12,15,26H,7-10,14H2,1H3
InChIKeyLEODYYXVZVWHAU-UHFFFAOYSA-N
MW561.52 g/mol
LogP4.99
Rot. Bonds3

About 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (PubChem CID 131636196) has the molecular formula C29H22F3N5O4 and a molecular weight of 561.52 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
PubChem CID131636196
Molecular FormulaC29H22F3N5O4
Molecular Weight561.52 g/mol
Exact Mass561.16
IUPAC Name3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)N1CCc2nocc2C1
InChIInChI=1S/C29H22F3N5O4/c1-35-26(20-6-5-16(13-33)11-21(20)27(39)36-10-9-22-17(14-36)15-41-34-22)25-23(7-8-24(25)38)37(28(35)40)19-4-2-3-18(12-19)29(30,31)32/h2-6,11-12,15,26H,7-10,14H2,1H3
InChIKeyLEODYYXVZVWHAU-UHFFFAOYSA-N
XLogP4.99
TPSA110.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (CID 131636196) is 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)N1CCc2nocc2C1.
What is the InChIKey of 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The InChIKey is LEODYYXVZVWHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O4/c1-35-26(20-6-5-16(13-33)11-21(20)27(39)36-10-9-22-17(14-36)15-41-34-22)25-23(7-8-24(25)38)37(28(35)40)19-4-2-3-18(12-19)29(30,31)32/h2-6,11-12,15,26H,7-10,14H2,1H3.
What are the key properties of 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile has a molecular weight of 561.52 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 131636196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).