2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C27H34F2N4O3 — CID 146427952

About 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146427952) has the molecular formula C27H34F2N4O3 and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146427952
• Molecular Formula: C27H34F2N4O3
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.26
• IUPAC Name: 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cccnc1C1CC(F)(F)C1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C27H34F2N4O3/c28-27(29)15-19(16-27)23-22(7-4-11-30-23)24(26(34)35)33-13-10-21(17-33)36-14-2-1-6-20-9-8-18-5-3-12-31-25(18)32-20/h4,7-9,11,19,21,24H,1-3,5-6,10,12-17H2,(H,31,32)(H,34,35)
• InChIKey: LMOMZGOBHBNAPP-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146427952) is 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cccnc1C1CC(F)(F)C1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is LMOMZGOBHBNAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O3/c28-27(29)15-19(16-27)23-22(7-4-11-30-23)24(26(34)35)33-13-10-21(17-33)36-14-2-1-6-20-9-8-18-5-3-12-31-25(18)32-20/h4,7-9,11,19,21,24H,1-3,5-6,10,12-17H2,(H,31,32)(H,34,35).

What are the key properties of 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 500.59 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146427952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).