N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide

C27H29F3N4O2S — CID 10697518

About N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide

N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10697518) has the molecular formula C27H29F3N4O2S and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 10697518
• Molecular Formula: C27H29F3N4O2S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CCNS(=O)(=O)C(F)(F)F)c2ccccc2)cc1
• InChI: InChI=1S/C27H29F3N4O2S/c1-4-24-33-25-18(2)16-19(3)32-26(25)34(24)17-20-10-12-22(13-11-20)23(21-8-6-5-7-9-21)14-15-31-37(35,36)27(28,29)30/h5-13,16,23,31H,4,14-15,17H2,1-3H3
• InChIKey: LIRICMTYICVTAJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide (CID 10697518) is N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CCNS(=O)(=O)C(F)(F)F)c2ccccc2)cc1.

What is the InChIKey of N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is LIRICMTYICVTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2S/c1-4-24-33-25-18(2)16-19(3)32-26(25)34(24)17-20-10-12-22(13-11-20)23(21-8-6-5-7-9-21)14-15-31-37(35,36)27(28,29)30/h5-13,16,23,31H,4,14-15,17H2,1-3H3.

What are the key properties of N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide?

N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 530.62 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10697518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).