2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C28H28F3N5O2 — CID 175087892

IUPAC2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(OC(F)(F)F)c4)cc23)c1C
InChIInChI=1S/C28H28F3N5O2/c1-16-17(2)21(26(32)37)6-5-20(16)23-15-34-27-22(23)12-19(14-33-27)18-4-7-24(25(13-18)38-28(29,30)31)36-10-8-35(3)9-11-36/h4-7,12-15H,8-11H2,1-3H3,(H2,32,37)(H,33,34)
InChIKeyBQYVNCZZJRSGLC-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.26
Rot. Bonds5

About 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 175087892) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID175087892
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(OC(F)(F)F)c4)cc23)c1C
InChIInChI=1S/C28H28F3N5O2/c1-16-17(2)21(26(32)37)6-5-20(16)23-15-34-27-22(23)12-19(14-33-27)18-4-7-24(25(13-18)38-28(29,30)31)36-10-8-35(3)9-11-36/h4-7,12-15H,8-11H2,1-3H3,(H2,32,37)(H,33,34)
InChIKeyBQYVNCZZJRSGLC-UHFFFAOYSA-N
XLogP5.26
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175142509
2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274857
2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175141429
2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175083150
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 150657373
(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274754
tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate
CID 155777215
4,5-dimethyl-2-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;formamide
CID 175086328
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274683
3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 175089364

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 175087892) is 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(OC(F)(F)F)c4)cc23)c1C.
What is the InChIKey of 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is BQYVNCZZJRSGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-16-17(2)21(26(32)37)6-5-20(16)23-15-34-27-22(23)12-19(14-33-27)18-4-7-24(25(13-18)38-28(29,30)31)36-10-8-35(3)9-11-36/h4-7,12-15H,8-11H2,1-3H3,(H2,32,37)(H,33,34).
What are the key properties of 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 523.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 175087892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).