5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C34H31ClF3N5O2 — CID 146556135

IUPAC5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2cc(-c3cccc(Cl)c3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C34H31ClF3N5O2/c1-21-6-9-26(45-31-19-30(22-4-3-5-24(35)16-22)41-32-27(31)10-11-39-32)18-28(21)33(44)40-25-8-7-23(29(17-25)34(36,37)38)20-43-14-12-42(2)13-15-43/h3-11,16-19H,12-15,20H2,1-2H3,(H,39,41)(H,40,44)
InChIKeyZRCZTIXQSOBAJE-UHFFFAOYSA-N
MW634.10 g/mol
LogP8.00
Rot. Bonds7

About 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556135) has the molecular formula C34H31ClF3N5O2 and a molecular weight of 634.10 g/mol. Its IUPAC name is 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146556135
Molecular FormulaC34H31ClF3N5O2
Molecular Weight634.10 g/mol
Exact Mass633.21
IUPAC Name5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2cc(-c3cccc(Cl)c3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C34H31ClF3N5O2/c1-21-6-9-26(45-31-19-30(22-4-3-5-24(35)16-22)41-32-27(31)10-11-39-32)18-28(21)33(44)40-25-8-7-23(29(17-25)34(36,37)38)20-43-14-12-42(2)13-15-43/h3-11,16-19H,12-15,20H2,1-2H3,(H,39,41)(H,40,44)
InChIKeyZRCZTIXQSOBAJE-UHFFFAOYSA-N
XLogP8.00
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.10
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556135) is 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Oc2cc(-c3cccc(Cl)c3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZRCZTIXQSOBAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3N5O2/c1-21-6-9-26(45-31-19-30(22-4-3-5-24(35)16-22)41-32-27(31)10-11-39-32)18-28(21)33(44)40-25-8-7-23(29(17-25)34(36,37)38)20-43-14-12-42(2)13-15-43/h3-11,16-19H,12-15,20H2,1-2H3,(H,39,41)(H,40,44).
What are the key properties of 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 634.10 g/mol, XLogP of 8.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).