2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C19H22F3N7O — CID 145153282

IUPAC2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCN1C=C(NC(=O)c2ccc3ccc(N4CC5CNCC4C5)nn23)C(C(F)(F)F)N1
InChIInChI=1S/C19H22F3N7O/c1-27-10-14(17(26-27)19(20,21)22)24-18(30)15-4-2-12-3-5-16(25-29(12)15)28-9-11-6-13(28)8-23-7-11/h2-5,10-11,13,17,23,26H,6-9H2,1H3,(H,24,30)
InChIKeyCTHYNYQZLMTTDN-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.08
Rot. Bonds3

About 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 145153282) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID145153282
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCN1C=C(NC(=O)c2ccc3ccc(N4CC5CNCC4C5)nn23)C(C(F)(F)F)N1
InChIInChI=1S/C19H22F3N7O/c1-27-10-14(17(26-27)19(20,21)22)24-18(30)15-4-2-12-3-5-16(25-29(12)15)28-9-11-6-13(28)8-23-7-11/h2-5,10-11,13,17,23,26H,6-9H2,1H3,(H,24,30)
InChIKeyCTHYNYQZLMTTDN-UHFFFAOYSA-N
XLogP1.08
TPSA76.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol
CID 145153286
N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262286
2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263736
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
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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171
N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane
CID 145153372
[5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol
CID 162597067
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
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-[[(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-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262242

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 145153282) is 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CN1C=C(NC(=O)c2ccc3ccc(N4CC5CNCC4C5)nn23)C(C(F)(F)F)N1.
What is the InChIKey of 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is CTHYNYQZLMTTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-27-10-14(17(26-27)19(20,21)22)24-18(30)15-4-2-12-3-5-16(25-29(12)15)28-9-11-6-13(28)8-23-7-11/h2-5,10-11,13,17,23,26H,6-9H2,1H3,(H,24,30).
What are the key properties of 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 145153282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).