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

C25H27N7O2 — CID 91937377

IUPAC4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-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(C)nc3)cc12
InChIInChI=1S/C25H27N7O2/c1-3-16-11-31(24(34)25(14-26)6-7-25)13-20(16)30-22-19(23(27)33)10-29-32-12-18(8-21(22)32)17-5-4-15(2)28-9-17/h4-5,8-10,12,16,20,30H,3,6-7,11,13H2,1-2H3,(H2,27,33)/t16-,20+/m0/s1
InChIKeyPYPJQYHMDHAZDV-OXJNMPFZSA-N
MW457.54 g/mol
LogP2.76
Rot. Bonds6

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

4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937377) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-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-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937377
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-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(C)nc3)cc12
InChIInChI=1S/C25H27N7O2/c1-3-16-11-31(24(34)25(14-26)6-7-25)13-20(16)30-22-19(23(27)33)10-29-32-12-18(8-21(22)32)17-5-4-15(2)28-9-17/h4-5,8-10,12,16,20,30H,3,6-7,11,13H2,1-2H3,(H2,27,33)/t16-,20+/m0/s1
InChIKeyPYPJQYHMDHAZDV-OXJNMPFZSA-N
XLogP2.76
TPSA129.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-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-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937377) is 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-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-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-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(C)nc3)cc12.
What is the InChIKey of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PYPJQYHMDHAZDV-OXJNMPFZSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-16-11-31(24(34)25(14-26)6-7-25)13-20(16)30-22-19(23(27)33)10-29-32-12-18(8-21(22)32)17-5-4-15(2)28-9-17/h4-5,8-10,12,16,20,30H,3,6-7,11,13H2,1-2H3,(H2,27,33)/t16-,20+/m0/s1.
What are the key properties of 4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).