2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol

C27H36FN3O3 — CID 146433159

About 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol

2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol (PubChem CID 146433159) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol
• PubChem CID: 146433159
• Molecular Formula: C27H36FN3O3
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.27
• IUPAC Name: 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol
• SMILES: OC(O)C(c1c(F)cccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C27H36FN3O3/c28-23-8-3-7-22(18-9-10-18)24(23)25(27(32)33)31-15-13-21(17-31)34-16-2-1-6-20-12-11-19-5-4-14-29-26(19)30-20/h3,7-8,11-12,18,21,25,27,32-33H,1-2,4-6,9-10,13-17H2,(H,29,30)/t21-,25?/m1/s1
• InChIKey: AONSYMBPYXRUSE-JGKWMGOWSA-N
• XLogP: 3.92
• TPSA: 77.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol?

The IUPAC name of 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol (CID 146433159) is 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol.

What is the SMILES notation for 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol?

The canonical SMILES for 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol is OC(O)C(c1c(F)cccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol?

The InChIKey is AONSYMBPYXRUSE-JGKWMGOWSA-N. The full InChI is InChI=1S/C27H36FN3O3/c28-23-8-3-7-22(18-9-10-18)24(23)25(27(32)33)31-15-13-21(17-31)34-16-2-1-6-20-12-11-19-5-4-14-29-26(19)30-20/h3,7-8,11-12,18,21,25,27,32-33H,1-2,4-6,9-10,13-17H2,(H,29,30)/t21-,25?/m1/s1.

What are the key properties of 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol?

2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol has a molecular weight of 469.60 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethane-1,1-diol is sourced from PubChem (CID 146433159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).