1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile

C23H24F3N3O2 — CID 25004354

IUPAC1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(NC3CCOCC3)c(C(F)(F)F)c2)ccn(CCC2CC2)c1=O
InChIInChI=1S/C23H24F3N3O2/c24-23(25,26)20-13-16(3-4-21(20)28-17-7-11-31-12-8-17)18-6-10-29(9-5-15-1-2-15)22(30)19(18)14-27/h3-4,6,10,13,15,17,28H,1-2,5,7-9,11-12H2
InChIKeyQHHLYOUGPRULDL-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.80
Rot. Bonds6

About 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile

1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile (PubChem CID 25004354) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile
PubChem CID25004354
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(NC3CCOCC3)c(C(F)(F)F)c2)ccn(CCC2CC2)c1=O
InChIInChI=1S/C23H24F3N3O2/c24-23(25,26)20-13-16(3-4-21(20)28-17-7-11-31-12-8-17)18-6-10-29(9-5-15-1-2-15)22(30)19(18)14-27/h3-4,6,10,13,15,17,28H,1-2,5,7-9,11-12H2
InChIKeyQHHLYOUGPRULDL-UHFFFAOYSA-N
XLogP4.80
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile
CID 25004353
5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463024
1-(cyclopropylmethyl)-4-[3-fluoro-4-(oxan-4-ylamino)phenyl]pyridin-2-one
CID 141310331
1-(2-cyclopropylethyl)-4-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
CID 25003299
3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
CID 161132250
4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile
CID 133474283
4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile
CID 133357479
4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile
CID 80559778
4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
CID 103826245
1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 83026930
1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile
CID 66612837
4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile
CID 155716146

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile (CID 25004354) is 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile is N#Cc1c(-c2ccc(NC3CCOCC3)c(C(F)(F)F)c2)ccn(CCC2CC2)c1=O.
What is the InChIKey of 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is QHHLYOUGPRULDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c24-23(25,26)20-13-16(3-4-21(20)28-17-7-11-31-12-8-17)18-6-10-29(9-5-15-1-2-15)22(30)19(18)14-27/h3-4,6,10,13,15,17,28H,1-2,5,7-9,11-12H2.
What are the key properties of 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile?
1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 431.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 25004354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).