2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile

C27H21F3N6O — CID 123622101

IUPAC2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile
SMILESCCC(C#N)c1ccc(-n2c(-c3cc(-c4cnc5[nH]cc(C(F)(F)F)c5c4)ccn3)cn(C)c2=O)cc1
InChIInChI=1S/C27H21F3N6O/c1-3-16(12-31)17-4-6-20(7-5-17)36-24(15-35(2)26(36)37)23-11-18(8-9-32-23)19-10-21-22(27(28,29)30)14-34-25(21)33-13-19/h4-11,13-16H,3H2,1-2H3,(H,33,34)
InChIKeyNOZVLCHDIBFTJP-UHFFFAOYSA-N
MW502.50 g/mol
LogP5.82
Rot. Bonds5

About 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile

2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile (PubChem CID 123622101) has the molecular formula C27H21F3N6O and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile.

Molecular Properties

Compound Name2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile
PubChem CID123622101
Molecular FormulaC27H21F3N6O
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Name2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile
SMILESCCC(C#N)c1ccc(-n2c(-c3cc(-c4cnc5[nH]cc(C(F)(F)F)c5c4)ccn3)cn(C)c2=O)cc1
InChIInChI=1S/C27H21F3N6O/c1-3-16(12-31)17-4-6-20(7-5-17)36-24(15-35(2)26(36)37)23-11-18(8-9-32-23)19-10-21-22(27(28,29)30)14-34-25(21)33-13-19/h4-11,13-16H,3H2,1-2H3,(H,33,34)
InChIKeyNOZVLCHDIBFTJP-UHFFFAOYSA-N
XLogP5.82
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile with MolForge

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Related Compounds

5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
1-Ethyl-3-[5-(5-Fluoropyridin-3-Yl)-7-(Pyrimidin-2-Yl)-1h-Benzimidazol-2-Yl]urea
CID 11494578
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44545901
Urmc-099
CID 54764565
N-[3-(6-Cyano-9h-Pyrrolo[2,3-B:5,4-C']dipyridin-3-Yl)phenyl]acetamide
CID 68346820
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 76332060
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
N-(2-methyl-4-(2-(pyrrolidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 16046217
2-[4-(4-Methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]acetonitrile
CID 71212257
US10399987, Example 20
CID 126537451
3,3,3-trifluoro-1-[4-[[2-[[6-(2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245623

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile?
The IUPAC name of 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile (CID 123622101) is 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile.
What is the SMILES notation for 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile?
The canonical SMILES for 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile is CCC(C#N)c1ccc(-n2c(-c3cc(-c4cnc5[nH]cc(C(F)(F)F)c5c4)ccn3)cn(C)c2=O)cc1.
What is the InChIKey of 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile?
The InChIKey is NOZVLCHDIBFTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O/c1-3-16(12-31)17-4-6-20(7-5-17)36-24(15-35(2)26(36)37)23-11-18(8-9-32-23)19-10-21-22(27(28,29)30)14-34-25(21)33-13-19/h4-11,13-16H,3H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile?
2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile has a molecular weight of 502.50 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-2-oxo-5-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-1-yl]phenyl]butanenitrile is sourced from PubChem (CID 123622101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).