N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide

C26H22N8O2 — CID 138491255

IUPACN-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cncc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C26H22N8O2/c1-2-24(35)31-18-10-17(12-27-13-18)26(36)33-9-6-16(15-33)22-11-20-19(5-8-28-25(20)32-22)21-14-30-34-23(21)4-3-7-29-34/h2-5,7-8,10-14,16H,1,6,9,15H2,(H,28,32)(H,31,35)
InChIKeyHTSKBCXEZAWVJU-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.42
Rot. Bonds5

About N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide

N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (PubChem CID 138491255) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
PubChem CID138491255
Molecular FormulaC26H22N8O2
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC NameN-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cncc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C26H22N8O2/c1-2-24(35)31-18-10-17(12-27-13-18)26(36)33-9-6-16(15-33)22-11-20-19(5-8-28-25(20)32-22)21-14-30-34-23(21)4-3-7-29-34/h2-5,7-8,10-14,16H,1,6,9,15H2,(H,28,32)(H,31,35)
InChIKeyHTSKBCXEZAWVJU-UHFFFAOYSA-N
XLogP3.42
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide (CID 138491255) is N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cncc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1.
What is the InChIKey of N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
The InChIKey is HTSKBCXEZAWVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2/c1-2-24(35)31-18-10-17(12-27-13-18)26(36)33-9-6-16(15-33)22-11-20-19(5-8-28-25(20)32-22)21-14-30-34-23(21)4-3-7-29-34/h2-5,7-8,10-14,16H,1,6,9,15H2,(H,28,32)(H,31,35).
What are the key properties of N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide?
N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 478.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 138491255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).