5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid

C26H29FN4O3 — CID 118075388

IUPAC5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid
SMILESCN1CCC(n2cc(-c3ccc4c(c3Oc3ccc(F)cc3)CCC(C)(C)N4C(=O)O)cn2)C1
InChIInChI=1S/C26H29FN4O3/c1-26(2)12-10-22-23(31(26)25(32)33)9-8-21(24(22)34-20-6-4-18(27)5-7-20)17-14-28-30(15-17)19-11-13-29(3)16-19/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,32,33)
InChIKeyXIKHVEXZIHEBQQ-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.57
Rot. Bonds4

About 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid

5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid (PubChem CID 118075388) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid
PubChem CID118075388
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid
SMILESCN1CCC(n2cc(-c3ccc4c(c3Oc3ccc(F)cc3)CCC(C)(C)N4C(=O)O)cn2)C1
InChIInChI=1S/C26H29FN4O3/c1-26(2)12-10-22-23(31(26)25(32)33)9-8-21(24(22)34-20-6-4-18(27)5-7-20)17-14-28-30(15-17)19-11-13-29(3)16-19/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,32,33)
InChIKeyXIKHVEXZIHEBQQ-UHFFFAOYSA-N
XLogP5.57
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid?
The IUPAC name of 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid (CID 118075388) is 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid is CN1CCC(n2cc(-c3ccc4c(c3Oc3ccc(F)cc3)CCC(C)(C)N4C(=O)O)cn2)C1.
What is the InChIKey of 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid?
The InChIKey is XIKHVEXZIHEBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-26(2)12-10-22-23(31(26)25(32)33)9-8-21(24(22)34-20-6-4-18(27)5-7-20)17-14-28-30(15-17)19-11-13-29(3)16-19/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,32,33).
What are the key properties of 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid?
5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenoxy)-2,2-dimethyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydroquinoline-1-carboxylic acid is sourced from PubChem (CID 118075388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).