2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone

C30H43ClFN5O7 — CID 165042399

About 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone

2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone (PubChem CID 165042399) has the molecular formula C30H43ClFN5O7 and a molecular weight of 640.15 g/mol. Its IUPAC name is 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
• PubChem CID: 165042399
• Molecular Formula: C30H43ClFN5O7
• Molecular Weight: 640.15 g/mol
• Exact Mass: 639.28
• IUPAC Name: 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
• SMILES: O=C(Cc1ncc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1
• InChI: InChI=1S/C30H43ClFN5O7/c31-21-13-34-30(35-14-21)36-8-6-19(7-9-36)4-2-10-44-22-11-23(32)24(33-15-22)12-27(41)37-16-20(17-37)3-1-5-25(39)28(42)29(43)26(40)18-38/h11,13-15,19-20,25-26,28-29,38-40,42-43H,1-10,12,16-18H2/t25-,26+,28+,29+/m0/s1
• InChIKey: OIKIHPDLJPJSQZ-WNOSTQBWSA-N
• XLogP: 1.35
• TPSA: 172.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.15
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

The IUPAC name of 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone (CID 165042399) is 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

The canonical SMILES for 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone is O=C(Cc1ncc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1.

What is the InChIKey of 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

The InChIKey is OIKIHPDLJPJSQZ-WNOSTQBWSA-N. The full InChI is InChI=1S/C30H43ClFN5O7/c31-21-13-34-30(35-14-21)36-8-6-19(7-9-36)4-2-10-44-22-11-23(32)24(33-15-22)12-27(41)37-16-20(17-37)3-1-5-25(39)28(42)29(43)26(40)18-38/h11,13-15,19-20,25-26,28-29,38-40,42-43H,1-10,12,16-18H2/t25-,26+,28+,29+/m0/s1.

What are the key properties of 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone has a molecular weight of 640.15 g/mol, XLogP of 1.35, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 165042399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).