8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide

C23H27N9O2 — CID 118253695

IUPAC8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
SMILESCCCn1cc(-c2cn3ncc(C(N)=O)c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4C)c3n2)cn1
InChIInChI=1S/C23H27N9O2/c1-3-6-31-10-15(7-26-31)18-12-32-21(29-18)19(16(8-27-32)20(25)33)28-17-11-30(9-14(17)2)22(34)23(13-24)4-5-23/h7-8,10,12,14,17,28H,3-6,9,11H2,1-2H3,(H2,25,33)/t14-,17+/m0/s1
InChIKeyNPGBRFYPZABCDF-WMLDXEAASA-N
MW461.53 g/mol
LogP1.66
Rot. Bonds7

About 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide

8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 118253695) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
PubChem CID118253695
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide
SMILESCCCn1cc(-c2cn3ncc(C(N)=O)c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4C)c3n2)cn1
InChIInChI=1S/C23H27N9O2/c1-3-6-31-10-15(7-26-31)18-12-32-21(29-18)19(16(8-27-32)20(25)33)28-17-11-30(9-14(17)2)22(34)23(13-24)4-5-23/h7-8,10,12,14,17,28H,3-6,9,11H2,1-2H3,(H2,25,33)/t14-,17+/m0/s1
InChIKeyNPGBRFYPZABCDF-WMLDXEAASA-N
XLogP1.66
TPSA147.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide (CID 118253695) is 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide is CCCn1cc(-c2cn3ncc(C(N)=O)c(N[C@@H]4CN(C(=O)C5(C#N)CC5)C[C@@H]4C)c3n2)cn1.
What is the InChIKey of 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is NPGBRFYPZABCDF-WMLDXEAASA-N. The full InChI is InChI=1S/C23H27N9O2/c1-3-6-31-10-15(7-26-31)18-12-32-21(29-18)19(16(8-27-32)20(25)33)28-17-11-30(9-14(17)2)22(34)23(13-24)4-5-23/h7-8,10,12,14,17,28H,3-6,9,11H2,1-2H3,(H2,25,33)/t14-,17+/m0/s1.
What are the key properties of 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide?
8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methylpyrrolidin-3-yl]amino]-2-(1-propylpyrazol-4-yl)imidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 118253695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).