1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one

C24H18ClF3N2O — CID 58087919

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(Cc2c[nH]c3ncccc23)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H18ClF3N2O/c25-22-8-7-17(13-21(22)24(26,27)28)12-19(31)11-16-5-3-15(4-6-16)10-18-14-30-23-20(18)2-1-9-29-23/h1-9,13-14H,10-12H2,(H,29,30)
InChIKeyBAFNQUNLNLEJSH-UHFFFAOYSA-N
MW442.87 g/mol
LogP6.18
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one (PubChem CID 58087919) has the molecular formula C24H18ClF3N2O and a molecular weight of 442.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one
PubChem CID58087919
Molecular FormulaC24H18ClF3N2O
Molecular Weight442.87 g/mol
Exact Mass442.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(Cc2c[nH]c3ncccc23)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H18ClF3N2O/c25-22-8-7-17(13-21(22)24(26,27)28)12-19(31)11-16-5-3-15(4-6-16)10-18-14-30-23-20(18)2-1-9-29-23/h1-9,13-14H,10-12H2,(H,29,30)
InChIKeyBAFNQUNLNLEJSH-UHFFFAOYSA-N
XLogP6.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.87
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 101884433
2-(4-chlorophenyl)-2-methyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 25265683
[1-(4-chlorophenyl)cyclopropyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 42603076
5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 60164663
[1-(4-chlorophenyl)cyclobutyl]-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 70682536
(E)-3-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 166062962
4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 166062968
(S)-1-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-3-amino-2-(4-chlorophenyl)propan-1-one
CID 52942566
1-[2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]ethanone
CID 127040029
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 168269677
3-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanamide
CID 168278644
N-(2,3-difluorophenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 168278930

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one (CID 58087919) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one is O=C(Cc1ccc(Cc2c[nH]c3ncccc23)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one?
The InChIKey is BAFNQUNLNLEJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O/c25-22-8-7-17(13-21(22)24(26,27)28)12-19(31)11-16-5-3-15(4-6-16)10-18-14-30-23-20(18)2-1-9-29-23/h1-9,13-14H,10-12H2,(H,29,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one has a molecular weight of 442.87 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]propan-2-one is sourced from PubChem (CID 58087919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).