2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H21F6N7O3 — CID 134262278

IUPAC2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC(=O)c2ccc3ccc(N4CCCNCC4)nn23)c(C(F)(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20F3N7O.C2HF3O2/c1-26-11-13(16(25-26)18(19,20)21)23-17(29)14-5-3-12-4-6-15(24-28(12)14)27-9-2-7-22-8-10-27;3-2(4,5)1(6)7/h3-6,11,22H,2,7-10H2,1H3,(H,23,29);(H,6,7)
InChIKeyGRPAQGQJIUYUDA-UHFFFAOYSA-N
MW521.42 g/mol
LogP2.77
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134262278) has the molecular formula C20H21F6N7O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134262278
Molecular FormulaC20H21F6N7O3
Molecular Weight521.42 g/mol
Exact Mass521.16
IUPAC Name2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC(=O)c2ccc3ccc(N4CCCNCC4)nn23)c(C(F)(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20F3N7O.C2HF3O2/c1-26-11-13(16(25-26)18(19,20)21)23-17(29)14-5-3-12-4-6-15(24-28(12)14)27-9-2-7-22-8-10-27;3-2(4,5)1(6)7/h3-6,11,22H,2,7-10H2,1H3,(H,23,29);(H,6,7)
InChIKeyGRPAQGQJIUYUDA-UHFFFAOYSA-N
XLogP2.77
TPSA116.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromo-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262275
N-(3-cyano-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262217
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262242
2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515367
2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263721
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171
2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 122515274
N-(3-chloro-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1-fluoropropan-2-one
CID 145153385
2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid
CID 134276563
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-piperazin-1-ylthieno[2,3-b]pyrazine-7-carboxamide
CID 122515300
5-(4,7-diazaspiro[2.6]nonan-4-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263210

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134262278) is 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(NC(=O)c2ccc3ccc(N4CCCNCC4)nn23)c(C(F)(F)F)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GRPAQGQJIUYUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O.C2HF3O2/c1-26-11-13(16(25-26)18(19,20)21)23-17(29)14-5-3-12-4-6-15(24-28(12)14)27-9-2-7-22-8-10-27;3-2(4,5)1(6)7/h3-6,11,22H,2,7-10H2,1H3,(H,23,29);(H,6,7).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134262278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).