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

C28H35F2N3O3 — CID 159278075

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

2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159278075) has the molecular formula C28H35F2N3O3 and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 159278075
• Molecular Formula: C28H35F2N3O3
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.26
• IUPAC Name: 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cccnc1C1CC(F)(F)C1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C28H35F2N3O3/c29-28(30)16-20(17-28)25-23(8-5-13-31-25)26(27(34)35)33-14-12-22(18-33)36-15-4-3-7-21-11-10-19-6-1-2-9-24(19)32-21/h5,8,10-11,13,20,22,26H,1-4,6-7,9,12,14-18H2,(H,34,35)/t22-,26?/m1/s1
• InChIKey: KYOIIPSIDGSQIJ-FPSALIRRSA-N
• XLogP: 5.11
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159278075) is 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cccnc1C1CC(F)(F)C1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is KYOIIPSIDGSQIJ-FPSALIRRSA-N. The full InChI is InChI=1S/C28H35F2N3O3/c29-28(30)16-20(17-28)25-23(8-5-13-31-25)26(27(34)35)33-14-12-22(18-33)36-15-4-3-7-21-11-10-19-6-1-2-9-24(19)32-21/h5,8,10-11,13,20,22,26H,1-4,6-7,9,12,14-18H2,(H,34,35)/t22-,26?/m1/s1.

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

2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 499.60 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159278075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).