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

C27H34FN3O4 — CID 146428004

IUPAC2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1OC1CC1)N1CC(F)C(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H34FN3O4/c28-22-16-31(25(27(32)33)21-8-1-2-9-23(21)35-20-12-13-20)17-24(22)34-15-4-3-7-19-11-10-18-6-5-14-29-26(18)30-19/h1-2,8-11,20,22,24-25H,3-7,12-17H2,(H,29,30)(H,32,33)
InChIKeyCKLUAPYKBFYVRC-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.17
Rot. Bonds11

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

2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146428004) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146428004
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1OC1CC1)N1CC(F)C(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H34FN3O4/c28-22-16-31(25(27(32)33)21-8-1-2-9-23(21)35-20-12-13-20)17-24(22)34-15-4-3-7-19-11-10-18-6-5-14-29-26(18)30-19/h1-2,8-11,20,22,24-25H,3-7,12-17H2,(H,29,30)(H,32,33)
InChIKeyCKLUAPYKBFYVRC-UHFFFAOYSA-N
XLogP4.17
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146428004) is 2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccccc1OC1CC1)N1CC(F)C(OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is CKLUAPYKBFYVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4/c28-22-16-31(25(27(32)33)21-8-1-2-9-23(21)35-20-12-13-20)17-24(22)34-15-4-3-7-19-11-10-18-6-5-14-29-26(18)30-19/h1-2,8-11,20,22,24-25H,3-7,12-17H2,(H,29,30)(H,32,33).
What are the key properties of 2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 483.58 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyloxyphenyl)-2-[3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146428004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).