4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile

C18H13BrF3N3 — CID 44595668

IUPAC4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CCCC(c1ccc(C(F)(F)F)cc1)c1c[nH]c2c(Br)nccc12
InChIInChI=1S/C18H13BrF3N3/c19-17-16-14(7-9-24-17)15(10-25-16)13(2-1-8-23)11-3-5-12(6-4-11)18(20,21)22/h3-7,9-10,13,25H,1-2H2
InChIKeyWYIQPAMBLVNYPM-UHFFFAOYSA-N
MW408.22 g/mol
LogP5.78
Rot. Bonds4

About 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile

4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 44595668) has the molecular formula C18H13BrF3N3 and a molecular weight of 408.22 g/mol. Its IUPAC name is 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile
PubChem CID44595668
Molecular FormulaC18H13BrF3N3
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC Name4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CCCC(c1ccc(C(F)(F)F)cc1)c1c[nH]c2c(Br)nccc12
InChIInChI=1S/C18H13BrF3N3/c19-17-16-14(7-9-24-17)15(10-25-16)13(2-1-8-23)11-3-5-12(6-4-11)18(20,21)22/h3-7,9-10,13,25H,1-2H2
InChIKeyWYIQPAMBLVNYPM-UHFFFAOYSA-N
XLogP5.78
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 162883
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Plakortamine B
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4-((1Z)-2-beta-carbolinylvinyl)benzenecarbonitrile
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(Z)-3-(5-bromo-1H-indol-3-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 6300106
7-(trifluoromethyl)-9H-pyrido[3,4-b]indole
CID 22185227
6-Bromo-1-(3,4-Dihydro-2H-Pyrrol-5-Yl)-9H-Pyrido(3,4-B)Indole
CID 145929
Eudistalbin A
CID 5487489
6-bromo-1-ethyl-9H-pyrido[3,4-b]indole
CID 13942345
4-[2-(9H-pyrido[3,4-b]indol-1-yl)ethenyl]benzonitrile
CID 4835501
3-(2-pyridin-4-ylethenyl)-6-(trifluoromethyl)-1H-indole
CID 44531082
1-(3-Bromophenyl)-9H-pyrido[3,4-b]indole
CID 86000892

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile (CID 44595668) is 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile is N#CCCC(c1ccc(C(F)(F)F)cc1)c1c[nH]c2c(Br)nccc12.
What is the InChIKey of 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is WYIQPAMBLVNYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3/c19-17-16-14(7-9-24-17)15(10-25-16)13(2-1-8-23)11-3-5-12(6-4-11)18(20,21)22/h3-7,9-10,13,25H,1-2H2.
What are the key properties of 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile?
4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 408.22 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 44595668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).