(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide

C35H39FN6O — CID 166852539

About (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide (PubChem CID 166852539) has the molecular formula C35H39FN6O and a molecular weight of 578.74 g/mol. Its IUPAC name is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide
• PubChem CID: 166852539
• Molecular Formula: C35H39FN6O
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.32
• IUPAC Name: (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide
• SMILES: CCn1nnc2c(C)c([C@@H](CC(=O)Nc3cccnc3)c3ccc(C)c(N(C)CCCc4ccc(F)cc4C)c3)ccc21
• InChI: InChI=1S/C35H39FN6O/c1-6-42-32-16-15-30(25(4)35(32)39-40-42)31(21-34(43)38-29-10-7-17-37-22-29)27-12-11-23(2)33(20-27)41(5)18-8-9-26-13-14-28(36)19-24(26)3/h7,10-17,19-20,22,31H,6,8-9,18,21H2,1-5H3,(H,38,43)/t31-/m0/s1
• InChIKey: ACANNUIUCQJZTC-HKBQPEDESA-N
• XLogP: 7.14
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide?

The IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide (CID 166852539) is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide.

What is the SMILES notation for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide?

The canonical SMILES for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide is CCn1nnc2c(C)c([C@@H](CC(=O)Nc3cccnc3)c3ccc(C)c(N(C)CCCc4ccc(F)cc4C)c3)ccc21.

What is the InChIKey of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide?

The InChIKey is ACANNUIUCQJZTC-HKBQPEDESA-N. The full InChI is InChI=1S/C35H39FN6O/c1-6-42-32-16-15-30(25(4)35(32)39-40-42)31(21-34(43)38-29-10-7-17-37-22-29)27-12-11-23(2)33(20-27)41(5)18-8-9-26-13-14-28(36)19-24(26)3/h7,10-17,19-20,22,31H,6,8-9,18,21H2,1-5H3,(H,38,43)/t31-/m0/s1.

What are the key properties of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide?

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide has a molecular weight of 578.74 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[3-(4-fluoro-2-methylphenyl)propyl-methylamino]-4-methylphenyl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 166852539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).