4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

C22H21FN4O4 — CID 178115648

IUPAC4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2nccc(Oc3ccc4c(c3F)CCCN4C(=O)NC3CC3)c12
InChIInChI=1S/C22H21FN4O4/c1-12-15(21(28)29)11-27-20(12)18(8-9-24-27)31-17-7-6-16-14(19(17)23)3-2-10-26(16)22(30)25-13-4-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,25,30)(H,28,29)
InChIKeyCEMJXPZWDWEPSW-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.90
Rot. Bonds4

About 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 178115648) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID178115648
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2nccc(Oc3ccc4c(c3F)CCCN4C(=O)NC3CC3)c12
InChIInChI=1S/C22H21FN4O4/c1-12-15(21(28)29)11-27-20(12)18(8-9-24-27)31-17-7-6-16-14(19(17)23)3-2-10-26(16)22(30)25-13-4-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,25,30)(H,28,29)
InChIKeyCEMJXPZWDWEPSW-UHFFFAOYSA-N
XLogP3.90
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid with MolForge

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Related Compounds

N-cyclopropyl-5-fluoro-6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 178115705
6-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-cyclopropyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 178115613
1-[3-cyano-4-[5-methyl-6-(pyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115534
1-cyclopropyl-3-[2-methyl-4-[5-methyl-6-(2-methylazetidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
CID 178115269
1-[2-chloro-4-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115457
5-amino-N-cyclobutyl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 116658696
N-cyclopropyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 113225655
N-cyclopentyl-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110747475
N,2-dimethyl-7-[5-methyl-6-(3-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyindolizine-3-carboxamide
CID 178115439
1-(cyclobutylmethylcarbamoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61199124
N-cyclopentyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 38198162
1-(1-cyclopropylethylcarbamoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61197187

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 178115648) is 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is Cc1c(C(=O)O)cn2nccc(Oc3ccc4c(c3F)CCCN4C(=O)NC3CC3)c12.
What is the InChIKey of 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is CEMJXPZWDWEPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-12-15(21(28)29)11-27-20(12)18(8-9-24-27)31-17-7-6-16-14(19(17)23)3-2-10-26(16)22(30)25-13-4-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 424.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 178115648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).