3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid

C21H20F3N5O3 — CID 122512319

IUPAC3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(=O)O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C21H20F3N5O3/c1-11-8-12(2-5-14(11)19(30)27-13-3-4-13)17-10-26-18-15(25-7-6-21(22,23)24)9-16(20(31)32)28-29(17)18/h2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30)(H,31,32)
InChIKeyNWSCKPOAQFOQNI-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.66
Rot. Bonds7

About 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid

3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 122512319) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID122512319
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(=O)O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C21H20F3N5O3/c1-11-8-12(2-5-14(11)19(30)27-13-3-4-13)17-10-26-18-15(25-7-6-21(22,23)24)9-16(20(31)32)28-29(17)18/h2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30)(H,31,32)
InChIKeyNWSCKPOAQFOQNI-UHFFFAOYSA-N
XLogP3.66
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid (CID 122512319) is 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(=O)O)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is NWSCKPOAQFOQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-11-8-12(2-5-14(11)19(30)27-13-3-4-13)17-10-26-18-15(25-7-6-21(22,23)24)9-16(20(31)32)28-29(17)18/h2,5,8-10,13,25H,3-4,6-7H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid?
3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 447.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 122512319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).