2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

C51H62ClF2N7O4 — CID 123806956

About 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 123806956) has the molecular formula C51H62ClF2N7O4 and a molecular weight of 910.55 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
• PubChem CID: 123806956
• Molecular Formula: C51H62ClF2N7O4
• Molecular Weight: 910.55 g/mol
• Exact Mass: 909.45
• IUPAC Name: 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
• SMILES: O=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCc2ncc(C3CCN3C(=O)Cc3ccc(OCCCCCC4CCNCC4)cc3F)cc2C1
• InChI: InChI=1S/C51H62ClF2N7O4/c52-41-31-57-51(58-32-41)59-18-11-35(12-19-59)44-25-36(44)15-23-65-43-8-5-37(45(53)29-43)26-49(62)60-20-13-47-40(33-60)24-39(30-56-47)48-14-21-61(48)50(63)27-38-6-7-42(28-46(38)54)64-22-3-1-2-4-34-9-16-55-17-10-34/h5-8,24,28-32,34-36,44,48,55H,1-4,9-23,25-27,33H2
• InChIKey: QMHPWRRVQCPXHQ-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 113.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.55
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?

The IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 123806956) is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-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-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?

The canonical SMILES for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is O=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCc2ncc(C3CCN3C(=O)Cc3ccc(OCCCCCC4CCNCC4)cc3F)cc2C1.

What is the InChIKey of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?

The InChIKey is QMHPWRRVQCPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62ClF2N7O4/c52-41-31-57-51(58-32-41)59-18-11-35(12-19-59)44-25-36(44)15-23-65-43-8-5-37(45(53)29-43)26-49(62)60-20-13-47-40(33-60)24-39(30-56-47)48-14-21-61(48)50(63)27-38-6-7-42(28-46(38)54)64-22-3-1-2-4-34-9-16-55-17-10-34/h5-8,24,28-32,34-36,44,48,55H,1-4,9-23,25-27,33H2.

What are the key properties of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 910.55 g/mol, XLogP of 8.71, 18 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-[1-[2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]acetyl]azetidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 123806956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).