6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C18H22F2N8O — CID 162667709

IUPAC6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O/c1-27-10-12(16(26-27)17(19)20)24-18(29)13-9-22-15-6-5-14(25-28(13)15)23-11-4-2-3-7-21-8-11/h5-6,9-11,17,21H,2-4,7-8H2,1H3,(H,23,25)(H,24,29)/t11-/m1/s1
InChIKeyHDEUOLGKRPCWHQ-LLVKDONJSA-N
MW404.43 g/mol
LogP2.21
Rot. Bonds5

About 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide

6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162667709) has the molecular formula C18H22F2N8O and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID162667709
Molecular FormulaC18H22F2N8O
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O/c1-27-10-12(16(26-27)17(19)20)24-18(29)13-9-22-15-6-5-14(25-28(13)15)23-11-4-2-3-7-21-8-11/h5-6,9-11,17,21H,2-4,7-8H2,1H3,(H,23,25)(H,24,29)/t11-/m1/s1
InChIKeyHDEUOLGKRPCWHQ-LLVKDONJSA-N
XLogP2.21
TPSA101.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.21
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
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-(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
5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181676
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122196169
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122196173
5-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122196177

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 162667709) is 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is Cn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1.
What is the InChIKey of 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is HDEUOLGKRPCWHQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22F2N8O/c1-27-10-12(16(26-27)17(19)20)24-18(29)13-9-22-15-6-5-14(25-28(13)15)23-11-4-2-3-7-21-8-11/h5-6,9-11,17,21H,2-4,7-8H2,1H3,(H,23,25)(H,24,29)/t11-/m1/s1.
What are the key properties of 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162667709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).