3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine

C39H27ClF4N6 — CID 161364529

About 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine

3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine (PubChem CID 161364529) has the molecular formula C39H27ClF4N6 and a molecular weight of 691.13 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine
• PubChem CID: 161364529
• Molecular Formula: C39H27ClF4N6
• Molecular Weight: 691.13 g/mol
• Exact Mass: 690.19
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine
• SMILES: Cn1c(-c2ccncc2)c(-c2ccc(F)c(Cl)c2)c2ncccc21.Cn1c(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c2ncccc21
• InChI: InChI=1S/C20H14F3N3.C19H13ClFN3/c1-26-16-6-3-9-25-18(16)17(19(26)13-7-10-24-11-8-13)14-4-2-5-15(12-14)20(21,22)23;1-24-16-3-2-8-23-18(16)17(13-4-5-15(21)14(20)11-13)19(24)12-6-9-22-10-7-12/h2-12H,1H3;2-11H,1H3
• InChIKey: VPQHSEUGCBZJEZ-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.13
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine (CID 161364529) is 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine is Cn1c(-c2ccncc2)c(-c2ccc(F)c(Cl)c2)c2ncccc21.Cn1c(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c2ncccc21.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine?

The InChIKey is VPQHSEUGCBZJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3.C19H13ClFN3/c1-26-16-6-3-9-25-18(16)17(19(26)13-7-10-24-11-8-13)14-4-2-5-15(12-14)20(21,22)23;1-24-16-3-2-8-23-18(16)17(13-4-5-15(21)14(20)11-13)19(24)12-6-9-22-10-7-12/h2-12H,1H3;2-11H,1H3.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine?

3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine has a molecular weight of 691.13 g/mol, XLogP of 10.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-methyl-2-pyridin-4-ylpyrrolo[3,2-b]pyridine;1-methyl-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 161364529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).