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

C30H38F3N3O5 — CID 146417208

IUPAC2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC(F)(F)CO3)C2)nc2c1CCCN2
InChIInChI=1S/C30H38F3N3O5/c1-39-26-16-20(35-28-23(26)6-4-12-34-28)5-2-3-14-40-21-10-13-36(17-21)27(29(37)38)24-15-19(31)7-8-22(24)25-9-11-30(32,33)18-41-25/h7-8,15-16,21,25,27H,2-6,9-14,17-18H2,1H3,(H,34,35)(H,37,38)
InChIKeyBFHVMECHESYUJB-UHFFFAOYSA-N
MW577.64 g/mol
LogP5.31
Rot. Bonds11

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

2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417208) has the molecular formula C30H38F3N3O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417208
Molecular FormulaC30H38F3N3O5
Molecular Weight577.64 g/mol
Exact Mass577.28
IUPAC Name2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC(F)(F)CO3)C2)nc2c1CCCN2
InChIInChI=1S/C30H38F3N3O5/c1-39-26-16-20(35-28-23(26)6-4-12-34-28)5-2-3-14-40-21-10-13-36(17-21)27(29(37)38)24-15-19(31)7-8-22(24)25-9-11-30(32,33)18-41-25/h7-8,15-16,21,25,27H,2-6,9-14,17-18H2,1H3,(H,34,35)(H,37,38)
InChIKeyBFHVMECHESYUJB-UHFFFAOYSA-N
XLogP5.31
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417208) is 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC(F)(F)CO3)C2)nc2c1CCCN2.
What is the InChIKey of 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is BFHVMECHESYUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O5/c1-39-26-16-20(35-28-23(26)6-4-12-34-28)5-2-3-14-40-21-10-13-36(17-21)27(29(37)38)24-15-19(31)7-8-22(24)25-9-11-30(32,33)18-41-25/h7-8,15-16,21,25,27H,2-6,9-14,17-18H2,1H3,(H,34,35)(H,37,38).
What are the key properties of 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 577.64 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).