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

C32H27ClF3N5O2S — CID 146556251

IUPAC2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4cc(-c5cccnc5)nc5sccc45)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H27ClF3N5O2S/c1-40-10-12-41(13-11-40)19-21-4-5-22(15-26(21)32(34,35)36)38-30(42)25-16-23(6-7-27(25)33)43-29-17-28(20-3-2-9-37-18-20)39-31-24(29)8-14-44-31/h2-9,14-18H,10-13,19H2,1H3,(H,38,42)
InChIKeyRPAILWQVSSAWMI-UHFFFAOYSA-N
MW638.12 g/mol
LogP7.82
Rot. Bonds7

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

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (PubChem CID 146556251) has the molecular formula C32H27ClF3N5O2S and a molecular weight of 638.12 g/mol. Its IUPAC name is 2-chloro-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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
PubChem CID146556251
Molecular FormulaC32H27ClF3N5O2S
Molecular Weight638.12 g/mol
Exact Mass637.15
IUPAC Name2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4cc(-c5cccnc5)nc5sccc45)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H27ClF3N5O2S/c1-40-10-12-41(13-11-40)19-21-4-5-22(15-26(21)32(34,35)36)38-30(42)25-16-23(6-7-27(25)33)43-29-17-28(20-3-2-9-37-18-20)39-31-24(29)8-14-44-31/h2-9,14-18H,10-13,19H2,1H3,(H,38,42)
InChIKeyRPAILWQVSSAWMI-UHFFFAOYSA-N
XLogP7.82
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.12
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (CID 146556251) is 2-chloro-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-chloro-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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4cc(-c5cccnc5)nc5sccc45)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-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 RPAILWQVSSAWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF3N5O2S/c1-40-10-12-41(13-11-40)19-21-4-5-22(15-26(21)32(34,35)36)38-30(42)25-16-23(6-7-27(25)33)43-29-17-28(20-3-2-9-37-18-20)39-31-24(29)8-14-44-31/h2-9,14-18H,10-13,19H2,1H3,(H,38,42).
What are the key properties of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
2-chloro-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 638.12 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 146556251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).