3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide

C25H29N7O3 — CID 69105372

IUPAC3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCC(N(C)C)C3)cnc21
InChIInChI=1S/C25H29N7O3/c1-30(2)20-8-10-31(16-20)24(34)19-13-21-22(27-15-19)32(9-5-11-35-3)25(28-21)29-23(33)18-7-4-6-17(12-18)14-26/h4,6-7,12-13,15,20H,5,8-11,16H2,1-3H3,(H,28,29,33)
InChIKeyMVQBQDZAGTXOLB-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.37
Rot. Bonds8

About 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide

3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide (PubChem CID 69105372) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
PubChem CID69105372
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCC(N(C)C)C3)cnc21
InChIInChI=1S/C25H29N7O3/c1-30(2)20-8-10-31(16-20)24(34)19-13-21-22(27-15-19)32(9-5-11-35-3)25(28-21)29-23(33)18-7-4-6-17(12-18)14-26/h4,6-7,12-13,15,20H,5,8-11,16H2,1-3H3,(H,28,29,33)
InChIKeyMVQBQDZAGTXOLB-UHFFFAOYSA-N
XLogP2.37
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[3-(3-methoxypropyl)-6-[(3R)-3-methoxypyrrolidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide
CID 59742963
3-cyano-N-[3-(3-methoxypropyl)-6-(2-methylpyrrolidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 59742912
3-ethynyl-N-[3-(3-methoxypropyl)-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 15950359
3-amino-N-[6-(4-hydroxypiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70319496
3-amino-N-[6-[(3S)-3-methoxypiperidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318198
3-amino-N-[6-(3-hydroxypiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70318590
3-amino-N-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 70319093
2-[(3-cyanobenzoyl)amino]-3-(3-methoxypropyl)-N-methyl-N-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 59742928
3-cyano-N-[3-(1-methylazetidin-3-yl)-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 143413873
3-cyano-N-[3-(1-methylazetidin-3-yl)-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide;ethane
CID 143413872
3-cyano-N-[3-cyclopropyl-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 59742876
3-cyano-N-[3-[2-(methanesulfonamido)ethyl]-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 59742994

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide (CID 69105372) is 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide is COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCC(N(C)C)C3)cnc21.
What is the InChIKey of 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
The InChIKey is MVQBQDZAGTXOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-30(2)20-8-10-31(16-20)24(34)19-13-21-22(27-15-19)32(9-5-11-35-3)25(28-21)29-23(33)18-7-4-6-17(12-18)14-26/h4,6-7,12-13,15,20H,5,8-11,16H2,1-3H3,(H,28,29,33).
What are the key properties of 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide?
3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide has a molecular weight of 475.55 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide is sourced from PubChem (CID 69105372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).