8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide

C21H23N9O3 — CID 118253655

IUPAC8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
SMILESC[C@@H]1CN(C(=O)C2(C#N)COC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)nc12
InChIInChI=1S/C21H23N9O3/c1-12-5-29(20(32)21(9-22)10-33-11-21)7-15(12)26-17-14(18(23)31)4-25-30-8-16(27-19(17)30)13-3-24-28(2)6-13/h3-4,6,8,12,15,26H,5,7,10-11H2,1-2H3,(H2,23,31)/t12-,15-/m1/s1
InChIKeyJFVFQHPIFSEZMB-IUODEOHRSA-N
MW449.48 g/mol
LogP0.03
Rot. Bonds5

About 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide

8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 118253655) has the molecular formula C21H23N9O3 and a molecular weight of 449.48 g/mol. Its IUPAC name is 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
PubChem CID118253655
Molecular FormulaC21H23N9O3
Molecular Weight449.48 g/mol
Exact Mass449.19
IUPAC Name8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
SMILESC[C@@H]1CN(C(=O)C2(C#N)COC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)nc12
InChIInChI=1S/C21H23N9O3/c1-12-5-29(20(32)21(9-22)10-33-11-21)7-15(12)26-17-14(18(23)31)4-25-30-8-16(27-19(17)30)13-3-24-28(2)6-13/h3-4,6,8,12,15,26H,5,7,10-11H2,1-2H3,(H2,23,31)/t12-,15-/m1/s1
InChIKeyJFVFQHPIFSEZMB-IUODEOHRSA-N
XLogP0.03
TPSA156.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

8-[[1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentahydroxyethyl)pyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
CID 144586293
8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
CID 118253764
8-[[1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-(1-ethylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
CID 123519676
8-[[(3S,4R)-1-(1-cyanocyclopropanecarbonyl)-4-(fluoromethyl)pyrrolidin-3-yl]amino]-2-[1-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
CID 118253698
8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
CID 118253713
8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propan-2-ylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
CID 118253708
8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
CID 118253718
8-[[1-(6-cyanopyridazin-3-yl)-3,3-dimethylpiperidin-4-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
CID 118253679
2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide
CID 160921544
4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937374
8-[(2-methylcyclohexyl)amino]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
CID 67965583
4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 50913290

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide (CID 118253655) is 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide is C[C@@H]1CN(C(=O)C2(C#N)COC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)nc12.
What is the InChIKey of 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is JFVFQHPIFSEZMB-IUODEOHRSA-N. The full InChI is InChI=1S/C21H23N9O3/c1-12-5-29(20(32)21(9-22)10-33-11-21)7-15(12)26-17-14(18(23)31)4-25-30-8-16(27-19(17)30)13-3-24-28(2)6-13/h3-4,6,8,12,15,26H,5,7,10-11H2,1-2H3,(H2,23,31)/t12-,15-/m1/s1.
What are the key properties of 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4R)-1-(3-cyanooxetane-3-carbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 118253655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).