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

C33H31F3N6O2 — CID 146555731

IUPAC2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
SMILESCc1ccc(Oc2cc(-c3ccncc3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H31F3N6O2/c1-21-3-6-25(44-30-19-29(22-7-10-37-11-8-22)40-31-26(30)9-12-38-31)18-27(21)32(43)39-24-5-4-23(28(17-24)33(34,35)36)20-42-15-13-41(2)14-16-42/h3-12,17-19H,13-16,20H2,1-2H3,(H,38,40)(H,39,43)
InChIKeyFNYIHUDMGZISNT-UHFFFAOYSA-N
MW600.65 g/mol
LogP6.74
Rot. Bonds7

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

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (PubChem CID 146555731) has the molecular formula C33H31F3N6O2 and a molecular weight of 600.65 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
PubChem CID146555731
Molecular FormulaC33H31F3N6O2
Molecular Weight600.65 g/mol
Exact Mass600.25
IUPAC Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
SMILESCc1ccc(Oc2cc(-c3ccncc3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H31F3N6O2/c1-21-3-6-25(44-30-19-29(22-7-10-37-11-8-22)40-31-26(30)9-12-38-31)18-27(21)32(43)39-24-5-4-23(28(17-24)33(34,35)36)20-42-15-13-41(2)14-16-42/h3-12,17-19H,13-16,20H2,1-2H3,(H,38,40)(H,39,43)
InChIKeyFNYIHUDMGZISNT-UHFFFAOYSA-N
XLogP6.74
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?
The IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (CID 146555731) is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?
The canonical SMILES for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is Cc1ccc(Oc2cc(-c3ccncc3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?
The InChIKey is FNYIHUDMGZISNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O2/c1-21-3-6-25(44-30-19-29(22-7-10-37-11-8-22)40-31-26(30)9-12-38-31)18-27(21)32(43)39-24-5-4-23(28(17-24)33(34,35)36)20-42-15-13-41(2)14-16-42/h3-12,17-19H,13-16,20H2,1-2H3,(H,38,40)(H,39,43).
What are the key properties of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide has a molecular weight of 600.65 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is sourced from PubChem (CID 146555731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).