1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate

C18H22F3N5O3 — CID 159301063

IUPAC1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC(C)(N(C)C(=O)c2cnc3cccnn23)CC1)C(F)(F)F
InChIInChI=1S/C18H22F3N5O3/c1-12(18(19,20)21)29-16(28)25-9-6-17(2,7-10-25)24(3)15(27)13-11-22-14-5-4-8-23-26(13)14/h4-5,8,11-12H,6-7,9-10H2,1-3H3
InChIKeySSOVYILECMVOPF-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.74
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate (PubChem CID 159301063) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate
PubChem CID159301063
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC(C)(N(C)C(=O)c2cnc3cccnn23)CC1)C(F)(F)F
InChIInChI=1S/C18H22F3N5O3/c1-12(18(19,20)21)29-16(28)25-9-6-17(2,7-10-25)24(3)15(27)13-11-22-14-5-4-8-23-26(13)14/h4-5,8,11-12H,6-7,9-10H2,1-3H3
InChIKeySSOVYILECMVOPF-UHFFFAOYSA-N
XLogP2.74
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

US11142526, Example 142
CID 137533036
US11142526, Example 143
CID 137533037
US11142526, Example 150
CID 137533096
US11142526, Example 171
CID 137533144
US11142526, Example 168
CID 149336681
ethyl 4-({(1R*,2S*)-2-[(imidazo[1,2-b]pyridazin-3-ylcarbonyl)amino]cyclobutyl}amino)-1-piperidinecarboxylate
CID 56916207
US11142526, Example 3
CID 137533017
N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 164630310
Tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
CID 66695501
6-(3-Fluoropiperidin-1-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515691
N-pyridazin-3-yl-6-[3-(trifluoromethyl)piperidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 89526692
6-(4,4-difluoropiperidin-1-yl)-N-pyridazin-3-ylimidazo[1,2-b]pyridazine-3-carboxamide
CID 89527613

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate (CID 159301063) is 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate is CC(OC(=O)N1CCC(C)(N(C)C(=O)c2cnc3cccnn23)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate?
The InChIKey is SSOVYILECMVOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3/c1-12(18(19,20)21)29-16(28)25-9-6-17(2,7-10-25)24(3)15(27)13-11-22-14-5-4-8-23-26(13)14/h4-5,8,11-12H,6-7,9-10H2,1-3H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 413.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-[imidazo[1,2-b]pyridazine-3-carbonyl(methyl)amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 159301063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).