3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine

C96H99ClF6N10O4S — CID 167618681

About 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine

3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine (PubChem CID 167618681) has the molecular formula C96H99ClF6N10O4S and a molecular weight of 1638.42 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine
• PubChem CID: 167618681
• Molecular Formula: C96H99ClF6N10O4S
• Molecular Weight: 1638.42 g/mol
• Exact Mass: 1636.72
• IUPAC Name: 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine
• SMILES: C=C(CCc1ccc(N)nc1)c1ccc(-c2ccc(N(C)CCC)cc2)cc1.CCCN(C)c1ccc(-c2ccc(C(=O)CCc3ccc(Cl)nc3)cc2)cc1F.CCCN(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3)cc2)cc1F.[H]N=S(=O)(CCc1ccc(F)nc1F)c1ccc(-c2ccc(N(C)C(=O)CC)c(F)c2)cc1
• InChI: InChI=1S/C25H29N3.C24H24ClFN2O.C24H24F2N2O.C23H22F3N3O2S/c1-4-17-28(3)24-14-12-23(13-15-24)22-10-8-21(9-11-22)19(2)5-6-20-7-16-25(26)27-18-20;1-3-14-28(2)22-11-10-20(15-21(22)26)18-6-8-19(9-7-18)23(29)12-4-17-5-13-24(25)27-16-17;1-3-14-28(2)22-11-10-20(15-21(22)25)18-6-8-19(9-7-18)23(29)12-4-17-5-13-24(26)27-16-17;1-3-22(30)29(2)20-10-6-17(14-19(20)24)15-4-8-18(9-5-15)32(27,31)13-12-16-7-11-21(25)28-23(16)26/h7-16,18H,2,4-6,17H2,1,3H3,(H2,26,27);2*5-11,13,15-16H,3-4,12,14H2,1-2H3;4-11,14,27H,3,12-13H2,1-2H3
• InChIKey: MCVWHMKEEXPHLA-UHFFFAOYSA-N
• XLogP: 22.90
• TPSA: 182.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1638.42
LogP ≤ 5	22.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine?

The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine (CID 167618681) is 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine.

What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine?

The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine is C=C(CCc1ccc(N)nc1)c1ccc(-c2ccc(N(C)CCC)cc2)cc1.CCCN(C)c1ccc(-c2ccc(C(=O)CCc3ccc(Cl)nc3)cc2)cc1F.CCCN(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3)cc2)cc1F.[H]N=S(=O)(CCc1ccc(F)nc1F)c1ccc(-c2ccc(N(C)C(=O)CC)c(F)c2)cc1.

What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine?

The InChIKey is MCVWHMKEEXPHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3.C24H24ClFN2O.C24H24F2N2O.C23H22F3N3O2S/c1-4-17-28(3)24-14-12-23(13-15-24)22-10-8-21(9-11-22)19(2)5-6-20-7-16-25(26)27-18-20;1-3-14-28(2)22-11-10-20(15-21(22)26)18-6-8-19(9-7-18)23(29)12-4-17-5-13-24(25)27-16-17;1-3-14-28(2)22-11-10-20(15-21(22)25)18-6-8-19(9-7-18)23(29)12-4-17-5-13-24(26)27-16-17;1-3-22(30)29(2)20-10-6-17(14-19(20)24)15-4-8-18(9-5-15)32(27,31)13-12-16-7-11-21(25)28-23(16)26/h7-16,18H,2,4-6,17H2,1,3H3,(H2,26,27);2*5-11,13,15-16H,3-4,12,14H2,1-2H3;4-11,14,27H,3,12-13H2,1-2H3.

What are the key properties of 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine?

3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine has a molecular weight of 1638.42 g/mol, XLogP of 22.90, 31 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine is sourced from PubChem (CID 167618681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).