5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline

C24H25F2N5 — CID 145408766

IUPAC5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline
SMILESC=C1Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2CN1C
InChIInChI=1S/C24H25F2N5/c1-15-28-21-7-4-8-22(20(21)14-29(15)2)31-9-5-6-16-10-18(17-12-27-30(3)13-17)19(24(25)26)11-23(16)31/h4,7-8,10-13,24,28H,1,5-6,9,14H2,2-3H3
InChIKeyYSEVXQZFUKZGCC-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.44
Rot. Bonds3

About 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline (PubChem CID 145408766) has the molecular formula C24H25F2N5 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline
PubChem CID145408766
Molecular FormulaC24H25F2N5
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline
SMILESC=C1Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2CN1C
InChIInChI=1S/C24H25F2N5/c1-15-28-21-7-4-8-22(20(21)14-29(15)2)31-9-5-6-16-10-18(17-12-27-30(3)13-17)19(24(25)26)11-23(16)31/h4,7-8,10-13,24,28H,1,5-6,9,14H2,2-3H3
InChIKeyYSEVXQZFUKZGCC-UHFFFAOYSA-N
XLogP5.44
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-6-ethynyl-1,3-dimethylbenzimidazol-2-one
CID 138618706
1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine
CID 166976564
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
5-[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 171417342
4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 171417307
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
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-ethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176984318
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,6-naphthyridine-7-carboxamide
CID 166806625

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline?
The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline (CID 145408766) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline is C=C1Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2CN1C.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline?
The InChIKey is YSEVXQZFUKZGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5/c1-15-28-21-7-4-8-22(20(21)14-29(15)2)31-9-5-6-16-10-18(17-12-27-30(3)13-17)19(24(25)26)11-23(16)31/h4,7-8,10-13,24,28H,1,5-6,9,14H2,2-3H3.
What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline?
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-2-methylidene-1,4-dihydroquinazoline has a molecular weight of 421.50 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-methyl-2-methylidene-1,4-dihydroquinazoline is sourced from PubChem (CID 145408766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).