3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C25H20N6O2 — CID 135145534

IUPAC3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(=O)Nc1cnc2ccc(-c3c[nH]c4ncc(C(=O)NCc5cccnc5)cc34)cc2c1
InChIInChI=1S/C25H20N6O2/c1-15(32)31-20-8-18-7-17(4-5-23(18)27-13-20)22-14-29-24-21(22)9-19(12-28-24)25(33)30-11-16-3-2-6-26-10-16/h2-10,12-14H,11H2,1H3,(H,28,29)(H,30,33)(H,31,32)
InChIKeyJJPSDVXWXVTLCG-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.06
Rot. Bonds5

About 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145534) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145534
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(=O)Nc1cnc2ccc(-c3c[nH]c4ncc(C(=O)NCc5cccnc5)cc34)cc2c1
InChIInChI=1S/C25H20N6O2/c1-15(32)31-20-8-18-7-17(4-5-23(18)27-13-20)22-14-29-24-21(22)9-19(12-28-24)25(33)30-11-16-3-2-6-26-10-16/h2-10,12-14H,11H2,1H3,(H,28,29)(H,30,33)(H,31,32)
InChIKeyJJPSDVXWXVTLCG-UHFFFAOYSA-N
XLogP4.06
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145534) is 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(=O)Nc1cnc2ccc(-c3c[nH]c4ncc(C(=O)NCc5cccnc5)cc34)cc2c1.
What is the InChIKey of 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is JJPSDVXWXVTLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-15(32)31-20-8-18-7-17(4-5-23(18)27-13-20)22-14-29-24-21(22)9-19(12-28-24)25(33)30-11-16-3-2-6-26-10-16/h2-10,12-14H,11H2,1H3,(H,28,29)(H,30,33)(H,31,32).
What are the key properties of 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamidoquinolin-6-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).