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

C32H30F3N5O2S — CID 146556162

IUPAC2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
SMILESCc1ccc(Oc2cc(-c3ccsc3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N5O2S/c1-20-3-6-24(42-29-17-28(22-8-14-43-19-22)38-30-25(29)7-9-36-30)16-26(20)31(41)37-23-5-4-21(27(15-23)32(33,34)35)18-40-12-10-39(2)11-13-40/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,36,38)(H,37,41)
InChIKeyCNPDBGDQFTWSSX-UHFFFAOYSA-N
MW605.69 g/mol
LogP7.41
Rot. Bonds7

About 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-thiophen-3-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-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (PubChem CID 146556162) has the molecular formula C32H30F3N5O2S and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-thiophen-3-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-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
PubChem CID146556162
Molecular FormulaC32H30F3N5O2S
Molecular Weight605.69 g/mol
Exact Mass605.21
IUPAC Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
SMILESCc1ccc(Oc2cc(-c3ccsc3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N5O2S/c1-20-3-6-24(42-29-17-28(22-8-14-43-19-22)38-30-25(29)7-9-36-30)16-26(20)31(41)37-23-5-4-21(27(15-23)32(33,34)35)18-40-12-10-39(2)11-13-40/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,36,38)(H,37,41)
InChIKeyCNPDBGDQFTWSSX-UHFFFAOYSA-N
XLogP7.41
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-thiophen-3-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-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (CID 146556162) is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-thiophen-3-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-thiophen-3-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-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is Cc1ccc(Oc2cc(-c3ccsc3)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-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?
The InChIKey is CNPDBGDQFTWSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O2S/c1-20-3-6-24(42-29-17-28(22-8-14-43-19-22)38-30-25(29)7-9-36-30)16-26(20)31(41)37-23-5-4-21(27(15-23)32(33,34)35)18-40-12-10-39(2)11-13-40/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,36,38)(H,37,41).
What are the key properties of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-thiophen-3-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-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide has a molecular weight of 605.69 g/mol, XLogP of 7.41, 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-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is sourced from PubChem (CID 146556162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).