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

C27H34FN3O3 — CID 146417193

IUPAC2-(2-cyclopropylphenyl)-2-[(3S,4R)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1C1CC1)N1C[C@H](F)[C@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H34FN3O3/c28-23-16-31(25(27(32)33)22-9-2-1-8-21(22)18-10-11-18)17-24(23)34-15-4-3-7-20-13-12-19-6-5-14-29-26(19)30-20/h1-2,8-9,12-13,18,23-25H,3-7,10-11,14-17H2,(H,29,30)(H,32,33)/t23-,24+,25?/m0/s1
InChIKeyQHMMZOKWGDLZLQ-ZXABPTRBSA-N
MW467.59 g/mol
LogP4.50
Rot. Bonds10

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

2-(2-cyclopropylphenyl)-2-[(3S,4R)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417193) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-(2-cyclopropylphenyl)-2-[(3S,4R)-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-cyclopropylphenyl)-2-[(3S,4R)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417193
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name2-(2-cyclopropylphenyl)-2-[(3S,4R)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1C1CC1)N1C[C@H](F)[C@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H34FN3O3/c28-23-16-31(25(27(32)33)22-9-2-1-8-21(22)18-10-11-18)17-24(23)34-15-4-3-7-20-13-12-19-6-5-14-29-26(19)30-20/h1-2,8-9,12-13,18,23-25H,3-7,10-11,14-17H2,(H,29,30)(H,32,33)/t23-,24+,25?/m0/s1
InChIKeyQHMMZOKWGDLZLQ-ZXABPTRBSA-N
XLogP4.50
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.50
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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Related Compounds

CID 118978102
CID 118978102
CID 121245322
CID 121245322
CID 130454093
CID 130454093
CID 145984499
CID 145984499
CID 121242162
CID 121242162
CID 121245350
CID 121245350
CID 146417503
CID 146417503
CID 146428062
CID 146428062
CID 145982517
CID 145982517
CID 145985439
CID 145985439
CID 146462161
CID 146462161
CID 146462340
CID 146462340

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylphenyl)-2-[(3S,4R)-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-cyclopropylphenyl)-2-[(3S,4R)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417193) is 2-(2-cyclopropylphenyl)-2-[(3S,4R)-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-cyclopropylphenyl)-2-[(3S,4R)-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-cyclopropylphenyl)-2-[(3S,4R)-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(c1ccccc1C1CC1)N1C[C@H](F)[C@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-(2-cyclopropylphenyl)-2-[(3S,4R)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is QHMMZOKWGDLZLQ-ZXABPTRBSA-N. The full InChI is InChI=1S/C27H34FN3O3/c28-23-16-31(25(27(32)33)22-9-2-1-8-21(22)18-10-11-18)17-24(23)34-15-4-3-7-20-13-12-19-6-5-14-29-26(19)30-20/h1-2,8-9,12-13,18,23-25H,3-7,10-11,14-17H2,(H,29,30)(H,32,33)/t23-,24+,25?/m0/s1.
What are the key properties of 2-(2-cyclopropylphenyl)-2-[(3S,4R)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-(2-cyclopropylphenyl)-2-[(3S,4R)-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 467.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylphenyl)-2-[(3S,4R)-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 146417193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).