2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide

C33H30F3N5O2S — CID 146556342

IUPAC2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCc1ccc(Oc2cc(-c3cccnc3)nc3sccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H30F3N5O2S/c1-21-5-8-25(43-30-18-29(22-4-3-10-37-19-22)39-32-26(30)9-15-44-32)17-27(21)31(42)38-24-7-6-23(28(16-24)33(34,35)36)20-41-13-11-40(2)12-14-41/h3-10,15-19H,11-14,20H2,1-2H3,(H,38,42)
InChIKeyACNXLGKLEOHZBU-UHFFFAOYSA-N
MW617.70 g/mol
LogP7.48
Rot. Bonds7

About 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (PubChem CID 146556342) has the molecular formula C33H30F3N5O2S and a molecular weight of 617.70 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
PubChem CID146556342
Molecular FormulaC33H30F3N5O2S
Molecular Weight617.70 g/mol
Exact Mass617.21
IUPAC Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCc1ccc(Oc2cc(-c3cccnc3)nc3sccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H30F3N5O2S/c1-21-5-8-25(43-30-18-29(22-4-3-10-37-19-22)39-32-26(30)9-15-44-32)17-27(21)31(42)38-24-7-6-23(28(16-24)33(34,35)36)20-41-13-11-40(2)12-14-41/h3-10,15-19H,11-14,20H2,1-2H3,(H,38,42)
InChIKeyACNXLGKLEOHZBU-UHFFFAOYSA-N
XLogP7.48
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-5-methoxyphenyl)-5-(thiophen-2-yl)nicotinamide
CID 24816522
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide
CID 57765734
N-[2-iodo-1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzothiophene-2-carboxamide
CID 68733119
2-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
CID 71080292
N-[3-amino-2-methoxy-6-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 140783975
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555665
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555666
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555668
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
CID 146555670
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555671
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
CID 146556097
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556151

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (CID 146556342) is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.
What is the SMILES notation for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The canonical SMILES for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is Cc1ccc(Oc2cc(-c3cccnc3)nc3sccc23)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-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The InChIKey is ACNXLGKLEOHZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O2S/c1-21-5-8-25(43-30-18-29(22-4-3-10-37-19-22)39-32-26(30)9-15-44-32)17-27(21)31(42)38-24-7-6-23(28(16-24)33(34,35)36)20-41-13-11-40(2)12-14-41/h3-10,15-19H,11-14,20H2,1-2H3,(H,38,42).
What are the key properties of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide has a molecular weight of 617.70 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is sourced from PubChem (CID 146556342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).