2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C19H22F3N7O — CID 122196063

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N7O/c1-28-10-14(17(27-28)19(20,21)22)25-18(30)15-8-6-11-7-9-16(26-29(11)15)24-13-5-3-2-4-12(13)23/h6-10,12-13H,2-5,23H2,1H3,(H,24,26)(H,25,30)/t12-,13+/m0/s1
InChIKeyTVOIDAAFBJKFDX-QWHCGFSZSA-N
MW421.43 g/mol
LogP3.02
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122196063) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID122196063
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N7O/c1-28-10-14(17(27-28)19(20,21)22)25-18(30)15-8-6-11-7-9-16(26-29(11)15)24-13-5-3-2-4-12(13)23/h6-10,12-13H,2-5,23H2,1H3,(H,24,26)(H,25,30)/t12-,13+/m0/s1
InChIKeyTVOIDAAFBJKFDX-QWHCGFSZSA-N
XLogP3.02
TPSA102.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122196063) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is TVOIDAAFBJKFDX-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-28-10-14(17(27-28)19(20,21)22)25-18(30)15-8-6-11-7-9-16(26-29(11)15)24-13-5-3-2-4-12(13)23/h6-10,12-13H,2-5,23H2,1H3,(H,24,26)(H,25,30)/t12-,13+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122196063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).