2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde

C44H40F6N12OS — CID 159138334

IUPAC2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
SMILESCn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=S)CC4CC4)cc3)n2n1.Cn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C=O)cc3)n2n1
InChIInChI=1S/C24H23F3N6S.C20H17F3N6O/c1-32-20(8-10-30-32)18-13-19(28-11-9-24(25,26)27)23-29-14-21(33(23)31-18)16-4-6-17(7-5-16)22(34)12-15-2-3-15;1-28-17(6-8-26-28)15-10-16(24-9-7-20(21,22)23)19-25-11-18(29(19)27-15)14-4-2-13(12-30)3-5-14/h4-8,10,13-15,28H,2-3,9,11-12H2,1H3;2-6,8,10-12,24H,7,9H2,1H3
InChIKeyKHTYJJFGNSLAOV-UHFFFAOYSA-N
MW898.94 g/mol
LogP9.65
Rot. Bonds14

About 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde

2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde (PubChem CID 159138334) has the molecular formula C44H40F6N12OS and a molecular weight of 898.94 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
PubChem CID159138334
Molecular FormulaC44H40F6N12OS
Molecular Weight898.94 g/mol
Exact Mass898.31
IUPAC Name2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
SMILESCn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=S)CC4CC4)cc3)n2n1.Cn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C=O)cc3)n2n1
InChIInChI=1S/C24H23F3N6S.C20H17F3N6O/c1-32-20(8-10-30-32)18-13-19(28-11-9-24(25,26)27)23-29-14-21(33(23)31-18)16-4-6-17(7-5-16)22(34)12-15-2-3-15;1-28-17(6-8-26-28)15-10-16(24-9-7-20(21,22)23)19-25-11-18(29(19)27-15)14-4-2-13(12-30)3-5-14/h4-8,10,13-15,28H,2-3,9,11-12H2,1H3;2-6,8,10-12,24H,7,9H2,1H3
InChIKeyKHTYJJFGNSLAOV-UHFFFAOYSA-N
XLogP9.65
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.94
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde with MolForge

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Related Compounds

4-[8-amino-3-[(1R,3S)-3-(1-methyltetrazol-5-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137647868
4-[8-amino-3-[(1R,3S)-3-(2-methyltetrazol-5-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137648135
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 76903330
4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)-N-(2-(pyridin-4-yl)ethyl)benzamide
CID 71525616
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzamide
CID 71525618
(S)-4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzamide
CID 71526168
4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901788
(S)-4-(8-amino-3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76901982
4-[8-amino-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901985
4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902181
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[1-cyclopentyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 90283160
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 90283171

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
The IUPAC name of 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde (CID 159138334) is 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde.
What is the SMILES notation for 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
The canonical SMILES for 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde is Cn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=S)CC4CC4)cc3)n2n1.Cn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C=O)cc3)n2n1.
What is the InChIKey of 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
The InChIKey is KHTYJJFGNSLAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6S.C20H17F3N6O/c1-32-20(8-10-30-32)18-13-19(28-11-9-24(25,26)27)23-29-14-21(33(23)31-18)16-4-6-17(7-5-16)22(34)12-15-2-3-15;1-28-17(6-8-26-28)15-10-16(24-9-7-20(21,22)23)19-25-11-18(29(19)27-15)14-4-2-13(12-30)3-5-14/h4-8,10,13-15,28H,2-3,9,11-12H2,1H3;2-6,8,10-12,24H,7,9H2,1H3.
What are the key properties of 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde has a molecular weight of 898.94 g/mol, XLogP of 9.65, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 159138334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).