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

C19H22N8O — CID 122196248

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-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#N)n1
InChIInChI=1S/C19H22N8O/c1-26-11-16(15(10-20)24-26)23-19(28)17-8-6-12-7-9-18(25-27(12)17)22-14-5-3-2-4-13(14)21/h6-9,11,13-14H,2-5,21H2,1H3,(H,22,25)(H,23,28)/t13-,14+/m0/s1
InChIKeyMOYYGXHNCQHYEI-UONOGXRCSA-N
MW378.44 g/mol
LogP1.87
Rot. Bonds4

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122196248) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID122196248
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-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#N)n1
InChIInChI=1S/C19H22N8O/c1-26-11-16(15(10-20)24-26)23-19(28)17-8-6-12-7-9-18(25-27(12)17)22-14-5-3-2-4-13(14)21/h6-9,11,13-14H,2-5,21H2,1H3,(H,22,25)(H,23,28)/t13-,14+/m0/s1
InChIKeyMOYYGXHNCQHYEI-UONOGXRCSA-N
XLogP1.87
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122196248) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-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-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-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#N)n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is MOYYGXHNCQHYEI-UONOGXRCSA-N. The full InChI is InChI=1S/C19H22N8O/c1-26-11-16(15(10-20)24-26)23-19(28)17-8-6-12-7-9-18(25-27(12)17)22-14-5-3-2-4-13(14)21/h6-9,11,13-14H,2-5,21H2,1H3,(H,22,25)(H,23,28)/t13-,14+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122196248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).