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

C32H27ClF3N5O2S — CID 146556290

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

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (PubChem CID 146556290) 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-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
• PubChem CID: 146556290
• Molecular Formula: C32H27ClF3N5O2S
• Molecular Weight: 638.12 g/mol
• Exact Mass: 637.15
• IUPAC Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4cc(-c5ccncc5)nc5sccc45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H27ClF3N5O2S/c1-40-11-13-41(14-12-40)19-21-2-3-22(16-26(21)32(34,35)36)38-30(42)25-17-23(4-5-27(25)33)43-29-18-28(20-6-9-37-10-7-20)39-31-24(29)8-15-44-31/h2-10,15-18H,11-14,19H2,1H3,(H,38,42)
• InChIKey: RSGDLFODIMLRFZ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.12
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-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-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (CID 146556290) is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-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-4-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-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4cc(-c5ccncc5)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-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?

The InChIKey is RSGDLFODIMLRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF3N5O2S/c1-40-11-13-41(14-12-40)19-21-2-3-22(16-26(21)32(34,35)36)38-30(42)25-17-23(4-5-27(25)33)43-29-18-28(20-6-9-37-10-7-20)39-31-24(29)8-15-44-31/h2-10,15-18H,11-14,19H2,1H3,(H,38,42).

What are the key properties of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-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-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is sourced from PubChem (CID 146556290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).