[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C32H27ClF3N7OS — CID 58327852

About [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 58327852) has the molecular formula C32H27ClF3N7OS and a molecular weight of 650.13 g/mol. Its IUPAC name is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
• PubChem CID: 58327852
• Molecular Formula: C32H27ClF3N7OS
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.16
• IUPAC Name: [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
• SMILES: O=C(c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1)N1CCN(c2ncnc3ccsc23)CC1
• InChI: InChI=1S/C32H27ClF3N7OS/c33-24-4-5-25(32(34,35)36)23(15-24)18-43-8-7-37-29-27(43)16-22(17-38-29)20-2-1-3-21(14-20)31(44)42-11-9-41(10-12-42)30-28-26(6-13-45-28)39-19-40-30/h1-6,13-17,19H,7-12,18H2,(H,37,38)
• InChIKey: WYHSLESQXIATKP-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?

The IUPAC name of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 58327852) is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?

The canonical SMILES for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1)N1CCN(c2ncnc3ccsc23)CC1.

What is the InChIKey of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?

The InChIKey is WYHSLESQXIATKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF3N7OS/c33-24-4-5-25(32(34,35)36)23(15-24)18-43-8-7-37-29-27(43)16-22(17-38-29)20-2-1-3-21(14-20)31(44)42-11-9-41(10-12-42)30-28-26(6-13-45-28)39-19-40-30/h1-6,13-17,19H,7-12,18H2,(H,37,38).

What are the key properties of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 650.13 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 58327852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).