4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C27H32N8O3 — CID 91937379

IUPAC4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCNC(=O)c1ccc(-c2cc3c(N[C@@H]4CN(C(=O)C(C)(C)C#N)C[C@@H]4CC)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C27H32N8O3/c1-5-16-12-34(26(38)27(3,4)15-28)14-21(16)33-23-19(24(29)36)11-32-35-13-18(9-22(23)35)17-7-8-20(31-10-17)25(37)30-6-2/h7-11,13,16,21,33H,5-6,12,14H2,1-4H3,(H2,29,36)(H,30,37)/t16-,21+/m0/s1
InChIKeyQXQWYZKENYZNAO-HRAATJIYSA-N
MW516.61 g/mol
LogP2.44
Rot. Bonds8

About 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937379) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937379
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Name4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCNC(=O)c1ccc(-c2cc3c(N[C@@H]4CN(C(=O)C(C)(C)C#N)C[C@@H]4CC)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C27H32N8O3/c1-5-16-12-34(26(38)27(3,4)15-28)14-21(16)33-23-19(24(29)36)11-32-35-13-18(9-22(23)35)17-7-8-20(31-10-17)25(37)30-6-2/h7-11,13,16,21,33H,5-6,12,14H2,1-4H3,(H2,29,36)(H,30,37)/t16-,21+/m0/s1
InChIKeyQXQWYZKENYZNAO-HRAATJIYSA-N
XLogP2.44
TPSA158.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

Edecesertib
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4-{[(1r,2s)-2-Fluoro-2-Methylcyclopentyl]amino}pyrrolo[1,2-B]pyridazine-3-Carboxamide
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4-{[(1r,3s)-3-Amino-2,2,3-Trimethylcyclopentyl]amino}-6-Phenylpyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 117769575
2-(pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
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N-(3-carbamoyl-1-methylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 73442848
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937379) is 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CCNC(=O)c1ccc(-c2cc3c(N[C@@H]4CN(C(=O)C(C)(C)C#N)C[C@@H]4CC)c(C(N)=O)cnn3c2)cn1.
What is the InChIKey of 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is QXQWYZKENYZNAO-HRAATJIYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-5-16-12-34(26(38)27(3,4)15-28)14-21(16)33-23-19(24(29)36)11-32-35-13-18(9-22(23)35)17-7-8-20(31-10-17)25(37)30-6-2/h7-11,13,16,21,33H,5-6,12,14H2,1-4H3,(H2,29,36)(H,30,37)/t16-,21+/m0/s1.
What are the key properties of 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-1-(2-cyano-2-methylpropanoyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-(ethylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).