6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine

C33H49F3N6O — CID 66588287

About 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine

6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine (PubChem CID 66588287) has the molecular formula C33H49F3N6O and a molecular weight of 602.79 g/mol. Its IUPAC name is 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine
• PubChem CID: 66588287
• Molecular Formula: C33H49F3N6O
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.39
• IUPAC Name: 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine
• SMILES: COc1ccc(Nc2nc3ncc(C(N(CCC(C)C)CCC(C)C)C(F)(F)F)cc3n2CCCN2CCCCC2)cc1
• InChI: InChI=1S/C33H49F3N6O/c1-24(2)14-20-41(21-15-25(3)4)30(33(34,35)36)26-22-29-31(37-23-26)39-32(38-27-10-12-28(43-5)13-11-27)42(29)19-9-18-40-16-7-6-8-17-40/h10-13,22-25,30H,6-9,14-21H2,1-5H3,(H,37,38,39)
• InChIKey: DSSUDSKJKCTRNJ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine?

The IUPAC name of 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine (CID 66588287) is 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine.

What is the SMILES notation for 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine?

The canonical SMILES for 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine is COc1ccc(Nc2nc3ncc(C(N(CCC(C)C)CCC(C)C)C(F)(F)F)cc3n2CCCN2CCCCC2)cc1.

What is the InChIKey of 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine?

The InChIKey is DSSUDSKJKCTRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F3N6O/c1-24(2)14-20-41(21-15-25(3)4)30(33(34,35)36)26-22-29-31(37-23-26)39-32(38-27-10-12-28(43-5)13-11-27)42(29)19-9-18-40-16-7-6-8-17-40/h10-13,22-25,30H,6-9,14-21H2,1-5H3,(H,37,38,39).

What are the key properties of 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine?

6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine has a molecular weight of 602.79 g/mol, XLogP of 8.06, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[bis(3-methylbutyl)amino]-2,2,2-trifluoroethyl]-N-(4-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 66588287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).