[6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate

C30H30F2N6O3 — CID 175487708

About [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate

[6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate (PubChem CID 175487708) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate.

Molecular Properties

• Compound Name: [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate
• PubChem CID: 175487708
• Molecular Formula: C30H30F2N6O3
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate
• SMILES: COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(OC(=O)N(C3CCNCC3)C(C)(C)C)c3[nH]cnc23)cc1F
• InChI: InChI=1S/C30H30F2N6O3/c1-30(2,3)38(20-9-11-34-12-10-20)29(39)41-28-27-26(35-16-36-27)24(17-7-8-23(40-4)22(32)13-17)25(37-28)18-5-6-19(15-33)21(31)14-18/h5-8,13-14,16,20,34H,9-12H2,1-4H3,(H,35,36)
• InChIKey: KPLMGWJZBXAXSB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 116.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate?

The IUPAC name of [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate (CID 175487708) is [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate.

What is the SMILES notation for [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate?

The canonical SMILES for [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(OC(=O)N(C3CCNCC3)C(C)(C)C)c3[nH]cnc23)cc1F.

What is the InChIKey of [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate?

The InChIKey is KPLMGWJZBXAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-30(2,3)38(20-9-11-34-12-10-20)29(39)41-28-27-26(35-16-36-27)24(17-7-8-23(40-4)22(32)13-17)25(37-28)18-5-6-19(15-33)21(31)14-18/h5-8,13-14,16,20,34H,9-12H2,1-4H3,(H,35,36).

What are the key properties of [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate?

[6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate has a molecular weight of 560.61 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 175487708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).