(2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C26H26N8O2 — CID 138491076

IUPAC(2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)=C(C#N)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C26H26N8O2/c1-16(2)20(14-27)26(36)33-12-4-6-23(33)25(35)29-10-7-17-13-19-18(8-11-28-24(19)32-17)21-15-31-34-22(21)5-3-9-30-34/h3,5,8-9,11,13,15,23H,4,6-7,10,12H2,1-2H3,(H,28,32)(H,29,35)/t23-/m0/s1
InChIKeyNLFIKRGSUXUBRO-QHCPKHFHSA-N
MW482.55 g/mol
LogP2.78
Rot. Bonds6

About (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 138491076) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID138491076
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name(2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)=C(C#N)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C26H26N8O2/c1-16(2)20(14-27)26(36)33-12-4-6-23(33)25(35)29-10-7-17-13-19-18(8-11-28-24(19)32-17)21-15-31-34-22(21)5-3-9-30-34/h3,5,8-9,11,13,15,23H,4,6-7,10,12H2,1-2H3,(H,28,32)(H,29,35)/t23-/m0/s1
InChIKeyNLFIKRGSUXUBRO-QHCPKHFHSA-N
XLogP2.78
TPSA132.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 138491076) is (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is CC(C)=C(C#N)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NLFIKRGSUXUBRO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-16(2)20(14-27)26(36)33-12-4-6-23(33)25(35)29-10-7-17-13-19-18(8-11-28-24(19)32-17)21-15-31-34-22(21)5-3-9-30-34/h3,5,8-9,11,13,15,23H,4,6-7,10,12H2,1-2H3,(H,28,32)(H,29,35)/t23-/m0/s1.
What are the key properties of (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-cyano-3-methylbut-2-enoyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138491076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).