3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile

C35H29ClF2N4O — CID 160581379

About 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile

3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile (PubChem CID 160581379) has the molecular formula C35H29ClF2N4O and a molecular weight of 595.09 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile.

Molecular Properties

• Compound Name: 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile
• PubChem CID: 160581379
• Molecular Formula: C35H29ClF2N4O
• Molecular Weight: 595.09 g/mol
• Exact Mass: 594.20
• IUPAC Name: 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile
• SMILES: Fc1ccc(-c2cncc(CCl)c2)cc1.N#Cc1cccc2c1OC(CNCc1cncc(-c3ccc(F)cc3)c1)CC2
• InChI: InChI=1S/C23H20FN3O.C12H9ClFN/c24-21-7-4-17(5-8-21)20-10-16(12-26-14-20)13-27-15-22-9-6-18-2-1-3-19(11-25)23(18)28-22;13-6-9-5-11(8-15-7-9)10-1-3-12(14)4-2-10/h1-5,7-8,10,12,14,22,27H,6,9,13,15H2;1-5,7-8H,6H2
• InChIKey: RBVFLRINUOTNGO-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.09
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile?

The IUPAC name of 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile (CID 160581379) is 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile.

What is the SMILES notation for 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile?

The canonical SMILES for 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile is Fc1ccc(-c2cncc(CCl)c2)cc1.N#Cc1cccc2c1OC(CNCc1cncc(-c3ccc(F)cc3)c1)CC2.

What is the InChIKey of 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile?

The InChIKey is RBVFLRINUOTNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O.C12H9ClFN/c24-21-7-4-17(5-8-21)20-10-16(12-26-14-20)13-27-15-22-9-6-18-2-1-3-19(11-25)23(18)28-22;13-6-9-5-11(8-15-7-9)10-1-3-12(14)4-2-10/h1-5,7-8,10,12,14,22,27H,6,9,13,15H2;1-5,7-8H,6H2.

What are the key properties of 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile?

3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile has a molecular weight of 595.09 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-5-(4-fluorophenyl)pyridine;2-[[[5-(4-fluorophenyl)-3-pyridinyl]methylamino]methyl]-3,4-dihydro-2H-chromene-8-carbonitrile is sourced from PubChem (CID 160581379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).