3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide

C26H25N7O2 — CID 162665633

IUPAC3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NCCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIInChI=1S/C26H25N7O2/c1-2-24(34)31-18-7-3-6-17(14-18)26(35)28-11-4-8-19-15-21-20(10-13-27-25(21)32-19)22-16-30-33-23(22)9-5-12-29-33/h3,5-7,9-10,12-16H,2,4,8,11H2,1H3,(H,27,32)(H,28,35)(H,31,34)
InChIKeyZRAQRSPKAQBKJB-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.98
Rot. Bonds8

About 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide

3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide (PubChem CID 162665633) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide
PubChem CID162665633
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NCCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIInChI=1S/C26H25N7O2/c1-2-24(34)31-18-7-3-6-17(14-18)26(35)28-11-4-8-19-15-21-20(10-13-27-25(21)32-19)22-16-30-33-23(22)9-5-12-29-33/h3,5-7,9-10,12-16H,2,4,8,11H2,1H3,(H,27,32)(H,28,35)(H,31,34)
InChIKeyZRAQRSPKAQBKJB-UHFFFAOYSA-N
XLogP3.98
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide?
The IUPAC name of 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide (CID 162665633) is 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide.
What is the SMILES notation for 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide?
The canonical SMILES for 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide is CCC(=O)Nc1cccc(C(=O)NCCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1.
What is the InChIKey of 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide?
The InChIKey is ZRAQRSPKAQBKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-2-24(34)31-18-7-3-6-17(14-18)26(35)28-11-4-8-19-15-21-20(10-13-27-25(21)32-19)22-16-30-33-23(22)9-5-12-29-33/h3,5-7,9-10,12-16H,2,4,8,11H2,1H3,(H,27,32)(H,28,35)(H,31,34).
What are the key properties of 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide?
3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide has a molecular weight of 467.53 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propanoylamino)-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)propyl]benzamide is sourced from PubChem (CID 162665633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).