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

C32H29F3N6O2 — CID 146556288

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4cc(-c5cccnc5)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29F3N6O2/c1-40-12-14-41(15-13-40)20-23-7-8-24(17-27(23)32(33,34)35)38-31(42)21-4-2-6-25(16-21)43-29-18-28(22-5-3-10-36-19-22)39-30-26(29)9-11-37-30/h2-11,16-19H,12-15,20H2,1H3,(H,37,39)(H,38,42)
InChIKeyRANXBVXAXFETBB-UHFFFAOYSA-N
MW586.62 g/mol
LogP6.44
Rot. Bonds7

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (PubChem CID 146556288) has the molecular formula C32H29F3N6O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
PubChem CID146556288
Molecular FormulaC32H29F3N6O2
Molecular Weight586.62 g/mol
Exact Mass586.23
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4cc(-c5cccnc5)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29F3N6O2/c1-40-12-14-41(15-13-40)20-23-7-8-24(17-27(23)32(33,34)35)38-31(42)21-4-2-6-25(16-21)43-29-18-28(22-5-3-10-36-19-22)39-30-26(29)9-11-37-30/h2-11,16-19H,12-15,20H2,1H3,(H,37,39)(H,38,42)
InChIKeyRANXBVXAXFETBB-UHFFFAOYSA-N
XLogP6.44
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-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 N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (CID 146556288) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4cc(-c5cccnc5)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?
The InChIKey is RANXBVXAXFETBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2/c1-40-12-14-41(15-13-40)20-23-7-8-24(17-27(23)32(33,34)35)38-31(42)21-4-2-6-25(16-21)43-29-18-28(22-5-3-10-36-19-22)39-30-26(29)9-11-37-30/h2-11,16-19H,12-15,20H2,1H3,(H,37,39)(H,38,42).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide has a molecular weight of 586.62 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is sourced from PubChem (CID 146556288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).