2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C28H36FN3O3 — CID 146417471

IUPAC2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1OC1CC1)N1CCC(CCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H36FN3O3/c29-21-9-13-25(35-23-11-12-23)24(17-21)26(28(33)34)32-16-14-19(18-32)5-2-1-3-7-22-10-8-20-6-4-15-30-27(20)31-22/h8-10,13,17,19,23,26H,1-7,11-12,14-16,18H2,(H,30,31)(H,33,34)
InChIKeyAZZUFCSOAPCOEU-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.37
Rot. Bonds11

About 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146417471) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
PubChem CID146417471
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1OC1CC1)N1CCC(CCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H36FN3O3/c29-21-9-13-25(35-23-11-12-23)24(17-21)26(28(33)34)32-16-14-19(18-32)5-2-1-3-7-22-10-8-20-6-4-15-30-27(20)31-22/h8-10,13,17,19,23,26H,1-7,11-12,14-16,18H2,(H,30,31)(H,33,34)
InChIKeyAZZUFCSOAPCOEU-UHFFFAOYSA-N
XLogP5.37
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146417471) is 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cc(F)ccc1OC1CC1)N1CCC(CCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is AZZUFCSOAPCOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O3/c29-21-9-13-25(35-23-11-12-23)24(17-21)26(28(33)34)32-16-14-19(18-32)5-2-1-3-7-22-10-8-20-6-4-15-30-27(20)31-22/h8-10,13,17,19,23,26H,1-7,11-12,14-16,18H2,(H,30,31)(H,33,34).
What are the key properties of 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 481.61 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyloxy-5-fluorophenyl)-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).