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

C31H22F3N5O2S — CID 146555670

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cc(-c5cccnc5)nc5sccc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H22F3N5O2S/c1-18-5-6-20(29(40)37-23-11-22(31(32,33)34)12-24(13-23)39-16-19(2)36-17-39)10-27(18)41-28-14-26(21-4-3-8-35-15-21)38-30-25(28)7-9-42-30/h3-17H,1-2H3,(H,37,40)
InChIKeyNWHUCQDAEGLEIW-UHFFFAOYSA-N
MW585.61 g/mol
LogP8.22
Rot. Bonds6

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

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (PubChem CID 146555670) has the molecular formula C31H22F3N5O2S and a molecular weight of 585.61 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
PubChem CID146555670
Molecular FormulaC31H22F3N5O2S
Molecular Weight585.61 g/mol
Exact Mass585.14
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cc(-c5cccnc5)nc5sccc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H22F3N5O2S/c1-18-5-6-20(29(40)37-23-11-22(31(32,33)34)12-24(13-23)39-16-19(2)36-17-39)10-27(18)41-28-14-26(21-4-3-8-35-15-21)38-30-25(28)7-9-42-30/h3-17H,1-2H3,(H,37,40)
InChIKeyNWHUCQDAEGLEIW-UHFFFAOYSA-N
XLogP8.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The IUPAC name of 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) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cc(-c5cccnc5)nc5sccc45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The InChIKey is NWHUCQDAEGLEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N5O2S/c1-18-5-6-20(29(40)37-23-11-22(31(32,33)34)12-24(13-23)39-16-19(2)36-17-39)10-27(18)41-28-14-26(21-4-3-8-35-15-21)38-30-25(28)7-9-42-30/h3-17H,1-2H3,(H,37,40).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide has a molecular weight of 585.61 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is sourced from PubChem (CID 146555670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).