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

C20H21F3N8O3 — CID 134262217

IUPACN-(3-cyano-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC(=O)c2ccc3ccc(N4CCCNCC4)nn23)c(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N8O.C2HF3O2/c1-24-12-15(14(11-19)22-24)21-18(27)16-5-3-13-4-6-17(23-26(13)16)25-9-2-7-20-8-10-25;3-2(4,5)1(6)7/h3-6,12,20H,2,7-10H2,1H3,(H,21,27);(H,6,7)
InChIKeyFHZAOCLSMCUFFB-UHFFFAOYSA-N
MW478.44 g/mol
LogP1.62
Rot. Bonds3

About 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

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 (PubChem CID 134262217) has the molecular formula C20H21F3N8O3 and a molecular weight of 478.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-cyano-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134262217
Molecular FormulaC20H21F3N8O3
Molecular Weight478.44 g/mol
Exact Mass478.17
IUPAC NameN-(3-cyano-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC(=O)c2ccc3ccc(N4CCCNCC4)nn23)c(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N8O.C2HF3O2/c1-24-12-15(14(11-19)22-24)21-18(27)16-5-3-13-4-6-17(23-26(13)16)25-9-2-7-20-8-10-25;3-2(4,5)1(6)7/h3-6,12,20H,2,7-10H2,1H3,(H,21,27);(H,6,7)
InChIKeyFHZAOCLSMCUFFB-UHFFFAOYSA-N
XLogP1.62
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
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
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
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263714
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263665
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262268
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
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-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(NC(=O)c2ccc3ccc(N4CCCNCC4)nn23)c(C#N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FHZAOCLSMCUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O.C2HF3O2/c1-24-12-15(14(11-19)22-24)21-18(27)16-5-3-13-4-6-17(23-26(13)16)25-9-2-7-20-8-10-25;3-2(4,5)1(6)7/h3-6,12,20H,2,7-10H2,1H3,(H,21,27);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 478.44 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134262217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).