3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine

C16H9ClF6N2 — CID 170855645

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)nc21
InChIInChI=1S/C16H9ClF6N2/c1-25-7-12(11-2-3-13(17)24-14(11)25)8-4-9(15(18,19)20)6-10(5-8)16(21,22)23/h2-7H,1H3
InChIKeyIEEDXMVAZTVWKC-UHFFFAOYSA-N
MW378.70 g/mol
LogP5.93
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine

3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 170855645) has the molecular formula C16H9ClF6N2 and a molecular weight of 378.70 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine
PubChem CID170855645
Molecular FormulaC16H9ClF6N2
Molecular Weight378.70 g/mol
Exact Mass378.04
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)nc21
InChIInChI=1S/C16H9ClF6N2/c1-25-7-12(11-2-3-13(17)24-14(11)25)8-4-9(15(18,19)20)6-10(5-8)16(21,22)23/h2-7H,1H3
InChIKeyIEEDXMVAZTVWKC-UHFFFAOYSA-N
XLogP5.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.70
LogP ≤ 55.93
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

7-benzyl-4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 1475476
3-(2-Chloro-6-fluorophenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 683376
4-Chloro-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 2049536
6-(4-chlorobenzyl)-7-(3,3-dimethylbutyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 9895628
6-(4-chlorobenzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444205
6-(4-Chlorophenyl)-2-phenylimidazo[1,2-a]pyridine
CID 58880630
6-Chloro-2-phenylimidazo[1,2-a]pyridine
CID 696181
2-(4-Chlorophenyl)-8-methylimidazo[1,2-a]pyridine
CID 3703860
[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dimethylmethanamine
CID 4302692
8-Chloro-2-(4-fluorophenyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 1485610
2-(tert-butyl)-1-(3-fluorobenzyl)-1H-pyrrolo[2,3-b]pyridine
CID 1488065
8-Chloro-2-phenyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 2725829

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine (CID 170855645) is 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine is Cn1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)nc21.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is IEEDXMVAZTVWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6N2/c1-25-7-12(11-2-3-13(17)24-14(11)25)8-4-9(15(18,19)20)6-10(5-8)16(21,22)23/h2-7H,1H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine?
3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 378.70 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloro-1-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 170855645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).