N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine

C34H37F3N4O — CID 135216170

About N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine

N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine (PubChem CID 135216170) has the molecular formula C34H37F3N4O and a molecular weight of 574.69 g/mol. Its IUPAC name is N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine.

Molecular Properties

• Compound Name: N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine
• PubChem CID: 135216170
• Molecular Formula: C34H37F3N4O
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.29
• IUPAC Name: N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine
• SMILES: CCc1c(C)nc(Nc2cc(F)ncc2F)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C34H37F3N4O/c1-5-27-22(2)39-33(40-29-20-30(37)38-21-28(29)36)31(32(27)41-17-15-34(3,4)16-18-41)24-8-12-26(13-9-24)42-19-14-23-6-10-25(35)11-7-23/h6-13,20-21H,5,14-19H2,1-4H3,(H,38,39,40)
• InChIKey: SRSVBODXHUXGBU-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine?

The IUPAC name of N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine (CID 135216170) is N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine.

What is the SMILES notation for N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine?

The canonical SMILES for N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine is CCc1c(C)nc(Nc2cc(F)ncc2F)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1.

What is the InChIKey of N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine?

The InChIKey is SRSVBODXHUXGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N4O/c1-5-27-22(2)39-33(40-29-20-30(37)38-21-28(29)36)31(32(27)41-17-15-34(3,4)16-18-41)24-8-12-26(13-9-24)42-19-14-23-6-10-25(35)11-7-23/h6-13,20-21H,5,14-19H2,1-4H3,(H,38,39,40).

What are the key properties of N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine?

N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine has a molecular weight of 574.69 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-difluoro-4-pyridinyl)-4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methylpyridin-2-amine is sourced from PubChem (CID 135216170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).