6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine

C18H14Cl2F4N2 — CID 163389757

IUPAC6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine
SMILESCC(C)Cn1c(C(F)(F)F)c(-c2ccc(Cl)c(F)c2)c2ccc(Cl)nc21
InChIInChI=1S/C18H14Cl2F4N2/c1-9(2)8-26-16(18(22,23)24)15(10-3-5-12(19)13(21)7-10)11-4-6-14(20)25-17(11)26/h3-7,9H,8H2,1-2H3
InChIKeyMGFWNQZHLQQVGE-UHFFFAOYSA-N
MW405.22 g/mol
LogP6.82
Rot. Bonds3

About 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine

6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine (PubChem CID 163389757) has the molecular formula C18H14Cl2F4N2 and a molecular weight of 405.22 g/mol. Its IUPAC name is 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine
PubChem CID163389757
Molecular FormulaC18H14Cl2F4N2
Molecular Weight405.22 g/mol
Exact Mass404.05
IUPAC Name6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine
SMILESCC(C)Cn1c(C(F)(F)F)c(-c2ccc(Cl)c(F)c2)c2ccc(Cl)nc21
InChIInChI=1S/C18H14Cl2F4N2/c1-9(2)8-26-16(18(22,23)24)15(10-3-5-12(19)13(21)7-10)11-4-6-14(20)25-17(11)26/h3-7,9H,8H2,1-2H3
InChIKeyMGFWNQZHLQQVGE-UHFFFAOYSA-N
XLogP6.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.22
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chloro-3-fluorophenyl)-2-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 163389424
[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 107995965
6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine
CID 163389982
6-chloro-3-(4-chloro-3-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine
CID 174207218
8-(4-chloro-3-fluorophenyl)-7-ethyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807114
2-chloro-5-fluoro-1-(2-methylpropyl)benzimidazole
CID 84791133
3-(4-chloro-3-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389669
3-(1-chloroethyl)-5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazole
CID 107989150
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one
CID 59004802
ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate
CID 118169755
3-(4-chloro-3-fluorophenyl)-1-methyl-4-(2-methylpropyl)pyrazol-5-amine
CID 107988602
2-tert-butyl-5-(4-chloro-3-fluorophenyl)-3-propan-2-ylimidazol-4-amine
CID 63470005

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine (CID 163389757) is 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine is CC(C)Cn1c(C(F)(F)F)c(-c2ccc(Cl)c(F)c2)c2ccc(Cl)nc21.
What is the InChIKey of 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The InChIKey is MGFWNQZHLQQVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F4N2/c1-9(2)8-26-16(18(22,23)24)15(10-3-5-12(19)13(21)7-10)11-4-6-14(20)25-17(11)26/h3-7,9H,8H2,1-2H3.
What are the key properties of 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine has a molecular weight of 405.22 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 163389757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).