N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C18H21F3N8O — CID 162664038

IUPACN-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C18H21F3N8O/c1-2-28-10-12(16(27-28)18(19,20)21)25-17(30)13-9-23-15-6-5-14(26-29(13)15)24-11-4-3-7-22-8-11/h5-6,9-11,22H,2-4,7-8H2,1H3,(H,24,26)(H,25,30)/t11-/m1/s1
InChIKeyHKYRSNMIDFZMKS-LLVKDONJSA-N
MW422.42 g/mol
LogP2.38
Rot. Bonds5

About N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162664038) has the molecular formula C18H21F3N8O and a molecular weight of 422.42 g/mol. Its IUPAC name is N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID162664038
Molecular FormulaC18H21F3N8O
Molecular Weight422.42 g/mol
Exact Mass422.18
IUPAC NameN-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C18H21F3N8O/c1-2-28-10-12(16(27-28)18(19,20)21)25-17(30)13-9-23-15-6-5-14(26-29(13)15)24-11-4-3-7-22-8-11/h5-6,9-11,22H,2-4,7-8H2,1H3,(H,24,26)(H,25,30)/t11-/m1/s1
InChIKeyHKYRSNMIDFZMKS-LLVKDONJSA-N
XLogP2.38
TPSA101.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-{[(1r,2s)-2-Aminocyclohexyl]amino}-N-[1-Methyl-3-(Trifluoromethyl)-1h-Pyrazol-4-Yl]pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 122181630
US10155765, Example 31
CID 121493987
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-6-chloroimidazo[1,2-b]pyridazine-2-carboxamide
CID 73671218
Tyk2-IN-5
CID 91809175
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181626
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181629
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181631
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181640
5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181643
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181645
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181674
5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181675

Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 162664038) is N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CCn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1.
What is the InChIKey of N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is HKYRSNMIDFZMKS-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F3N8O/c1-2-28-10-12(16(27-28)18(19,20)21)25-17(30)13-9-23-15-6-5-14(26-29(13)15)24-11-4-3-7-22-8-11/h5-6,9-11,22H,2-4,7-8H2,1H3,(H,24,26)(H,25,30)/t11-/m1/s1.
What are the key properties of N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162664038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).