2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide

C23H22ClF3N6O2S — CID 167114550

About 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide

2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide (PubChem CID 167114550) has the molecular formula C23H22ClF3N6O2S and a molecular weight of 538.98 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
• PubChem CID: 167114550
• Molecular Formula: C23H22ClF3N6O2S
• Molecular Weight: 538.98 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
• SMILES: N#Cc1nccnc1OC1CCN(C(CNC(=O)c2c(F)cccc2Cl)C2=C(C(F)F)NCS2)CC1
• InChI: InChI=1S/C23H22ClF3N6O2S/c24-14-2-1-3-15(25)18(14)22(34)31-11-17(20-19(21(26)27)32-12-36-20)33-8-4-13(5-9-33)35-23-16(10-28)29-6-7-30-23/h1-3,6-7,13,17,21,32H,4-5,8-9,11-12H2,(H,31,34)
• InChIKey: MSYRVYNIQBGHEY-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.98
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?

The IUPAC name of 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide (CID 167114550) is 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide is N#Cc1nccnc1OC1CCN(C(CNC(=O)c2c(F)cccc2Cl)C2=C(C(F)F)NCS2)CC1.

What is the InChIKey of 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?

The InChIKey is MSYRVYNIQBGHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2S/c24-14-2-1-3-15(25)18(14)22(34)31-11-17(20-19(21(26)27)32-12-36-20)33-8-4-13(5-9-33)35-23-16(10-28)29-6-7-30-23/h1-3,6-7,13,17,21,32H,4-5,8-9,11-12H2,(H,31,34).

What are the key properties of 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide?

2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide has a molecular weight of 538.98 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[4-(3-cyanopyrazin-2-yl)oxypiperidin-1-yl]-2-[4-(difluoromethyl)-2,3-dihydro-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 167114550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).