3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C24H21ClF3N5 — CID 123970762

IUPAC3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)c1ccc(Cl)cc1C=Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C24H21ClF3N5/c25-19-3-4-22(24(26,27)28)15(9-19)1-2-16-11-30-23-21(16)10-17(12-31-23)18-13-32-33(14-18)20-5-7-29-8-6-20/h1-4,9-14,20,29H,5-8H2,(H,30,31)
InChIKeyNVLKPFBGENTUCM-UHFFFAOYSA-N
MW471.91 g/mol
LogP6.19
Rot. Bonds4

About 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123970762) has the molecular formula C24H21ClF3N5 and a molecular weight of 471.91 g/mol. Its IUPAC name is 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID123970762
Molecular FormulaC24H21ClF3N5
Molecular Weight471.91 g/mol
Exact Mass471.14
IUPAC Name3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)c1ccc(Cl)cc1C=Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C24H21ClF3N5/c25-19-3-4-22(24(26,27)28)15(9-19)1-2-16-11-30-23-21(16)10-17(12-31-23)18-13-32-33(14-18)20-5-7-29-8-6-20/h1-4,9-14,20,29H,5-8H2,(H,30,31)
InChIKeyNVLKPFBGENTUCM-UHFFFAOYSA-N
XLogP6.19
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90466221
(E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
CID 174729706
(2E,3E)-2-[[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
CID 144751732
6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 144751734
N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
CID 127045270
4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
CID 71468199
1-(benzenesulfonyl)-3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 141371571
4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-amine
CID 71468311
N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66558373
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 67362911
4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide
CID 67363846
5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol
CID 76903144

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 123970762) is 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is FC(F)(F)c1ccc(Cl)cc1C=Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NVLKPFBGENTUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5/c25-19-3-4-22(24(26,27)28)15(9-19)1-2-16-11-30-23-21(16)10-17(12-31-23)18-13-32-33(14-18)20-5-7-29-8-6-20/h1-4,9-14,20,29H,5-8H2,(H,30,31).
What are the key properties of 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 471.91 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethenyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123970762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).