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

C25H28N6O3 — CID 52945717

IUPAC3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCC[C@@H]3C)cnc21
InChIInChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m0/s1
InChIKeyRSUUBVNWOXRKNO-KRWDZBQOSA-N
MW460.54 g/mol
LogP3.61
Rot. Bonds7

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

3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide (PubChem CID 52945717) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide
PubChem CID52945717
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCC[C@@H]3C)cnc21
InChIInChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m0/s1
InChIKeyRSUUBVNWOXRKNO-KRWDZBQOSA-N
XLogP3.61
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide (CID 52945717) is 3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide is COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCC[C@@H]3C)cnc21.
What is the InChIKey of 3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide?
The InChIKey is RSUUBVNWOXRKNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m0/s1.
What are the key properties of 3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide?
3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide has a molecular weight of 460.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(3-methoxypropyl)-6-[(2S)-2-methylpiperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide is sourced from PubChem (CID 52945717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).