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

C18H22ClN7O — CID 122196181

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1
InChIInChI=1S/C18H22ClN7O/c1-25-10-14(17(19)24-25)22-18(27)15-8-6-11-7-9-16(23-26(11)15)21-13-5-3-2-4-12(13)20/h6-10,12-13H,2-5,20H2,1H3,(H,21,23)(H,22,27)/t12-,13+/m0/s1
InChIKeyWBCCIAXNAVMOGS-QWHCGFSZSA-N
MW387.88 g/mol
LogP2.66
Rot. Bonds4

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122196181) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID122196181
Molecular FormulaC18H22ClN7O
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1
InChIInChI=1S/C18H22ClN7O/c1-25-10-14(17(19)24-25)22-18(27)15-8-6-11-7-9-16(23-26(11)15)21-13-5-3-2-4-12(13)20/h6-10,12-13H,2-5,20H2,1H3,(H,21,23)(H,22,27)/t12-,13+/m0/s1
InChIKeyWBCCIAXNAVMOGS-QWHCGFSZSA-N
XLogP2.66
TPSA102.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196065
US10040798, Example 19
CID 122196066
US10040798, Example 6
CID 122196171
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196174
US10040798, Example 16
CID 122196175
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196180
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196247
US10040798, Example 29
CID 122196248
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196062
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196063
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
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196170

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122196181) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-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-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-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(Cl)n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is WBCCIAXNAVMOGS-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-25-10-14(17(19)24-25)22-18(27)15-8-6-11-7-9-16(23-26(11)15)21-13-5-3-2-4-12(13)20/h6-10,12-13H,2-5,20H2,1H3,(H,21,23)(H,22,27)/t12-,13+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 387.88 g/mol, XLogP of 2.66, 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-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122196181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).