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

C29H32ClFN4O3S — CID 123916995

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

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone (PubChem CID 123916995) has the molecular formula C29H32ClFN4O3S and a molecular weight of 571.12 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone
• PubChem CID: 123916995
• Molecular Formula: C29H32ClFN4O3S
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.19
• IUPAC Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone
• SMILES: O=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1Cc2sccc2C(O)C1
• InChI: InChI=1S/C29H32ClFN4O3S/c30-21-14-32-29(33-15-21)34-7-3-18(4-8-34)24-11-19(24)5-9-38-22-2-1-20(25(31)13-22)12-28(37)35-16-26(36)23-6-10-39-27(23)17-35/h1-2,6,10,13-15,18-19,24,26,36H,3-5,7-9,11-12,16-17H2
• InChIKey: GTANMXOQXRFFQC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone?

The IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone (CID 123916995) is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-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-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone?

The canonical SMILES for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone is O=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1Cc2sccc2C(O)C1.

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

The InChIKey is GTANMXOQXRFFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O3S/c30-21-14-32-29(33-15-21)34-7-3-18(4-8-34)24-11-19(24)5-9-38-22-2-1-20(25(31)13-22)12-28(37)35-16-26(36)23-6-10-39-27(23)17-35/h1-2,6,10,13-15,18-19,24,26,36H,3-5,7-9,11-12,16-17H2.

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

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone has a molecular weight of 571.12 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 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-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone is sourced from PubChem (CID 123916995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).