5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one

C25H23F2N5O — CID 138618706

IUPAC5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one
SMILESC#Cc1cc2c(cc1N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C
InChIInChI=1S/C25H23F2N5O/c1-5-15-10-22-23(31(4)25(33)30(22)3)12-21(15)32-8-6-7-16-9-18(17-13-28-29(2)14-17)19(24(26)27)11-20(16)32/h1,9-14,24H,6-8H2,2-4H3
InChIKeyUGMMCSBEMDMTLP-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.28
Rot. Bonds3

About 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one (PubChem CID 138618706) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one
PubChem CID138618706
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one
SMILESC#Cc1cc2c(cc1N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C
InChIInChI=1S/C25H23F2N5O/c1-5-15-10-22-23(31(4)25(33)30(22)3)12-21(15)32-8-6-7-16-9-18(17-13-28-29(2)14-17)19(24(26)27)11-20(16)32/h1,9-14,24H,6-8H2,2-4H3
InChIKeyUGMMCSBEMDMTLP-UHFFFAOYSA-N
XLogP4.28
TPSA47.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-1,3-dimethylbenzimidazol-2-one
CID 138618710
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 166976538
7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline
CID 175866923
8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one
CID 170973217
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline
CID 145408766
5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one
CID 171417327
(5R)-3-cyclopropyl-1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 139570976
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one
CID 157406514
3-cyclopropyl-1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-ethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 139558246
1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane
CID 158183074
4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpiperidin-2-one
CID 171417262
5-[7-(difluoromethyl)-6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethylquinolin-2-one
CID 177343950

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one (CID 138618706) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one is C#Cc1cc2c(cc1N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one?
The InChIKey is UGMMCSBEMDMTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-5-15-10-22-23(31(4)25(33)30(22)3)12-21(15)32-8-6-7-16-9-18(17-13-28-29(2)14-17)19(24(26)27)11-20(16)32/h1,9-14,24H,6-8H2,2-4H3.
What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one?
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one has a molecular weight of 447.49 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 138618706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).