2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C21H23F2N5O — CID 122515532

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESN[C@H]1CCCC[C@H]1Nc1ccc2ccc(C(=O)Nc3ccccc3C(F)F)n2n1
InChIInChI=1S/C21H23F2N5O/c22-20(23)14-5-1-3-7-16(14)26-21(29)18-11-9-13-10-12-19(27-28(13)18)25-17-8-4-2-6-15(17)24/h1,3,5,7,9-12,15,17,20H,2,4,6,8,24H2,(H,25,27)(H,26,29)/t15-,17+/m0/s1
InChIKeyAPNSRCYPEWJOJX-DOTOQJQBSA-N
MW399.45 g/mol
LogP4.21
Rot. Bonds5

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122515532) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID122515532
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESN[C@H]1CCCC[C@H]1Nc1ccc2ccc(C(=O)Nc3ccccc3C(F)F)n2n1
InChIInChI=1S/C21H23F2N5O/c22-20(23)14-5-1-3-7-16(14)26-21(29)18-11-9-13-10-12-19(27-28(13)18)25-17-8-4-2-6-15(17)24/h1,3,5,7,9-12,15,17,20H,2,4,6,8,24H2,(H,25,27)(H,26,29)/t15-,17+/m0/s1
InChIKeyAPNSRCYPEWJOJX-DOTOQJQBSA-N
XLogP4.21
TPSA84.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196066
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-[4-(difluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515383
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-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol
CID 134276577
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541763
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
6-[(2-aminocyclohexyl)amino]-8-anilino-N-(2-fluorophenyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 68762286
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,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262231
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262603

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122515532) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is N[C@H]1CCCC[C@H]1Nc1ccc2ccc(C(=O)Nc3ccccc3C(F)F)n2n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is APNSRCYPEWJOJX-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H23F2N5O/c22-20(23)14-5-1-3-7-16(14)26-21(29)18-11-9-13-10-12-19(27-28(13)18)25-17-8-4-2-6-15(17)24/h1,3,5,7,9-12,15,17,20H,2,4,6,8,24H2,(H,25,27)(H,26,29)/t15-,17+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122515532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).