4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C28H32N8O4 — CID 66548287

IUPAC4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12
InChIInChI=1S/C28H32N8O4/c1-3-17-12-35(27(39)28(16-29)6-7-28)14-22(17)34-25-21(26(30)38)11-33-36-13-19(8-23(25)36)18-4-5-20(31-9-18)10-32-24(37)15-40-2/h4-5,8-9,11,13,17,22,34H,3,6-7,10,12,14-15H2,1-2H3,(H2,30,38)(H,32,37)/t17-,22+/m0/s1
InChIKeyVYIXCWOPBYFLEL-HTAPYJJXSA-N
MW544.62 g/mol
LogP1.71
Rot. Bonds10

About 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 66548287) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID66548287
Molecular FormulaC28H32N8O4
Molecular Weight544.62 g/mol
Exact Mass544.25
IUPAC Name4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12
InChIInChI=1S/C28H32N8O4/c1-3-17-12-35(27(39)28(16-29)6-7-28)14-22(17)34-25-21(26(30)38)11-33-36-13-19(8-23(25)36)18-4-5-20(31-9-18)10-32-24(37)15-40-2/h4-5,8-9,11,13,17,22,34H,3,6-7,10,12,14-15H2,1-2H3,(H2,30,38)(H,32,37)/t17-,22+/m0/s1
InChIKeyVYIXCWOPBYFLEL-HTAPYJJXSA-N
XLogP1.71
TPSA167.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 66548287) is 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12.
What is the InChIKey of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is VYIXCWOPBYFLEL-HTAPYJJXSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-3-17-12-35(27(39)28(16-29)6-7-28)14-22(17)34-25-21(26(30)38)11-33-36-13-19(8-23(25)36)18-4-5-20(31-9-18)10-32-24(37)15-40-2/h4-5,8-9,11,13,17,22,34H,3,6-7,10,12,14-15H2,1-2H3,(H2,30,38)(H,32,37)/t17-,22+/m0/s1.
What are the key properties of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 66548287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).