2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C28H36F2N4O3 — CID 146486162

About 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146486162) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146486162
• Molecular Formula: C28H36F2N4O3
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCC(F)(F)C2CCN(C(C(=O)O)c3cccnc3C3CC3)C2)nc2c1CCCN2
• InChI: InChI=1S/C28H36F2N4O3/c1-37-23-16-20(33-26-21(23)7-4-14-32-26)6-2-3-12-28(29,30)19-11-15-34(17-19)25(27(35)36)22-8-5-13-31-24(22)18-9-10-18/h5,8,13,16,18-19,25H,2-4,6-7,9-12,14-15,17H2,1H3,(H,32,33)(H,35,36)
• InChIKey: LCJKGGSLHFTNCY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.22
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-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146486162) is 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCC(F)(F)C2CCN(C(C(=O)O)c3cccnc3C3CC3)C2)nc2c1CCCN2.

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

The InChIKey is LCJKGGSLHFTNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-37-23-16-20(33-26-21(23)7-4-14-32-26)6-2-3-12-28(29,30)19-11-15-34(17-19)25(27(35)36)22-8-5-13-31-24(22)18-9-10-18/h5,8,13,16,18-19,25H,2-4,6-7,9-12,14-15,17H2,1H3,(H,32,33)(H,35,36).

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

2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 514.62 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146486162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).