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

C19H23F2N7O — CID 122196066

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-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)n1
InChIInChI=1S/C19H23F2N7O/c1-27-10-14(17(26-27)18(20)21)24-19(29)15-8-6-11-7-9-16(25-28(11)15)23-13-5-3-2-4-12(13)22/h6-10,12-13,18H,2-5,22H2,1H3,(H,23,25)(H,24,29)/t12-,13+/m0/s1
InChIKeyGDRSWWRIQYSYTL-QWHCGFSZSA-N
MW403.44 g/mol
LogP2.94
Rot. Bonds5

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122196066) has the molecular formula C19H23F2N7O and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID122196066
Molecular FormulaC19H23F2N7O
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-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)n1
InChIInChI=1S/C19H23F2N7O/c1-27-10-14(17(26-27)18(20)21)24-19(29)15-8-6-11-7-9-16(25-28(11)15)23-13-5-3-2-4-12(13)22/h6-10,12-13,18H,2-5,22H2,1H3,(H,23,25)(H,24,29)/t12-,13+/m0/s1
InChIKeyGDRSWWRIQYSYTL-QWHCGFSZSA-N
XLogP2.94
TPSA102.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515532
N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515374
2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196168
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262615
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263755
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
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515383
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-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515119
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122196066) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-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)n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is GDRSWWRIQYSYTL-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H23F2N7O/c1-27-10-14(17(26-27)18(20)21)24-19(29)15-8-6-11-7-9-16(25-28(11)15)23-13-5-3-2-4-12(13)22/h6-10,12-13,18H,2-5,22H2,1H3,(H,23,25)(H,24,29)/t12-,13+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.94, 5 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-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122196066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).