1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid

C28H26F2N4O3 — CID 168756702

IUPAC1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)O)cc4ccc(C5CCOC5)cc24)CCC3)cn1
InChIInChI=1S/C28H26F2N4O3/c1-33-14-20(13-31-33)21-10-18-3-2-7-34(25(18)12-23(21)26(29)30)27-22-9-16(19-6-8-37-15-19)4-5-17(22)11-24(32-27)28(35)36/h4-5,9-14,19,26H,2-3,6-8,15H2,1H3,(H,35,36)
InChIKeyUBQCBJLCYVZMRC-UHFFFAOYSA-N
MW504.54 g/mol
LogP5.86
Rot. Bonds5

About 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid (PubChem CID 168756702) has the molecular formula C28H26F2N4O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid
PubChem CID168756702
Molecular FormulaC28H26F2N4O3
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)O)cc4ccc(C5CCOC5)cc24)CCC3)cn1
InChIInChI=1S/C28H26F2N4O3/c1-33-14-20(13-31-33)21-10-18-3-2-7-34(25(18)12-23(21)26(29)30)27-22-9-16(19-6-8-37-15-19)4-5-17(22)11-24(32-27)28(35)36/h4-5,9-14,19,26H,2-3,6-8,15H2,1H3,(H,35,36)
InChIKeyUBQCBJLCYVZMRC-UHFFFAOYSA-N
XLogP5.86
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate
CID 156895123
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,6-naphthyridine-7-carboxamide
CID 166806625
acetylene;1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 145091866
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4R)-oxepan-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372979
methyl 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate
CID 156895096
(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
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
methyl 1-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate
CID 156895128
7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1-thiophen-3-yl-3,4-dihydro-2H-quinoline
CID 175866923
1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 171417309
1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 171417364
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 171467207

Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid (CID 168756702) is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid is Cn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)O)cc4ccc(C5CCOC5)cc24)CCC3)cn1.
What is the InChIKey of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid?
The InChIKey is UBQCBJLCYVZMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c1-33-14-20(13-31-33)21-10-18-3-2-7-34(25(18)12-23(21)26(29)30)27-22-9-16(19-6-8-37-15-19)4-5-17(22)11-24(32-27)28(35)36/h4-5,9-14,19,26H,2-3,6-8,15H2,1H3,(H,35,36).
What are the key properties of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid?
1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 168756702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).