2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone

C31H35ClFN5O2S — CID 123743203

About 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 123743203) has the molecular formula C31H35ClFN5O2S and a molecular weight of 596.17 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone
• PubChem CID: 123743203
• Molecular Formula: C31H35ClFN5O2S
• Molecular Weight: 596.17 g/mol
• Exact Mass: 595.22
• IUPAC Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone
• SMILES: O=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCc2sc(C3CC3)nc2C1
• InChI: InChI=1S/C31H35ClFN5O2S/c32-23-16-34-31(35-17-23)37-9-5-19(6-10-37)25-13-21(25)8-12-40-24-4-3-22(26(33)15-24)14-29(39)38-11-7-28-27(18-38)36-30(41-28)20-1-2-20/h3-4,15-17,19-21,25H,1-2,5-14,18H2
• InChIKey: DQWGVMXFFSJETE-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.17
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone?

The IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone (CID 123743203) is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone.

What is the SMILES notation for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone?

The canonical SMILES for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone is O=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCc2sc(C3CC3)nc2C1.

What is the InChIKey of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone?

The InChIKey is DQWGVMXFFSJETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O2S/c32-23-16-34-31(35-17-23)37-9-5-19(6-10-37)25-13-21(25)8-12-40-24-4-3-22(26(33)15-24)14-29(39)38-11-7-28-27(18-38)36-30(41-28)20-1-2-20/h3-4,15-17,19-21,25H,1-2,5-14,18H2.

What are the key properties of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone?

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 596.17 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(2-cyclopropyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 123743203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).