4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C24H25N9O — CID 91937371

IUPAC4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)cc12
InChIInChI=1S/C24H25N9O/c1-3-16-12-32(22-5-4-15(7-25)8-27-22)14-20(16)30-23-19(24(26)34)10-29-33-13-17(6-21(23)33)18-9-28-31(2)11-18/h4-6,8-11,13,16,20,30H,3,12,14H2,1-2H3,(H2,26,34)/t16-,20+/m0/s1
InChIKeyBTPPFMMLFJAHJP-OXJNMPFZSA-N
MW455.53 g/mol
LogP2.43
Rot. Bonds6

About 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937371) has the molecular formula C24H25N9O and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937371
Molecular FormulaC24H25N9O
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)cc12
InChIInChI=1S/C24H25N9O/c1-3-16-12-32(22-5-4-15(7-25)8-27-22)14-20(16)30-23-19(24(26)34)10-29-33-13-17(6-21(23)33)18-9-28-31(2)11-18/h4-6,8-11,13,16,20,30H,3,12,14H2,1-2H3,(H2,26,34)/t16-,20+/m0/s1
InChIKeyBTPPFMMLFJAHJP-OXJNMPFZSA-N
XLogP2.43
TPSA130.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937371) is 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide is CC[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)cc12.
What is the InChIKey of 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is BTPPFMMLFJAHJP-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H25N9O/c1-3-16-12-32(22-5-4-15(7-25)8-27-22)14-20(16)30-23-19(24(26)34)10-29-33-13-17(6-21(23)33)18-9-28-31(2)11-18/h4-6,8-11,13,16,20,30H,3,12,14H2,1-2H3,(H2,26,34)/t16-,20+/m0/s1.
What are the key properties of 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).