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

C31H41F2N3O5 — CID 160871389

IUPAC(2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3cc(F)ccc3C3CCC(C)(F)CO3)C2)nc2c1CCCN2
InChIInChI=1S/C31H41F2N3O5/c1-31(33)12-10-26(41-19-31)23-9-8-20(32)16-25(23)28(30(37)38)36-14-11-22(18-36)40-15-4-3-6-21-17-27(39-2)24-7-5-13-34-29(24)35-21/h8-9,16-17,22,26,28H,3-7,10-15,18-19H2,1-2H3,(H,34,35)(H,37,38)/t22-,26?,28-,31?/m1/s1
InChIKeyLFHYZUWGFHIAFR-OGZPLPMYSA-N
MW573.68 g/mol
LogP5.41
Rot. Bonds11

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

(2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 160871389) has the molecular formula C31H41F2N3O5 and a molecular weight of 573.68 g/mol. Its IUPAC name is (2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID160871389
Molecular FormulaC31H41F2N3O5
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC Name(2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3cc(F)ccc3C3CCC(C)(F)CO3)C2)nc2c1CCCN2
InChIInChI=1S/C31H41F2N3O5/c1-31(33)12-10-26(41-19-31)23-9-8-20(32)16-25(23)28(30(37)38)36-14-11-22(18-36)40-15-4-3-6-21-17-27(39-2)24-7-5-13-34-29(24)35-21/h8-9,16-17,22,26,28H,3-7,10-15,18-19H2,1-2H3,(H,34,35)(H,37,38)/t22-,26?,28-,31?/m1/s1
InChIKeyLFHYZUWGFHIAFR-OGZPLPMYSA-N
XLogP5.41
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 163961588
(2R)-2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146433165
2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417250
2-[2-(4,4-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417499
(2S)-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 160735075
(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146431870
(2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431834
(2R)-2-[5-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159706793
2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 162178346
2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417177
2-[2-(4,4-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175116538
3-(2-bromo-4-fluorophenyl)-2,9-dioxaspiro[5.5]undecane;2-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157219765

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 160871389) is (2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-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 (2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3cc(F)ccc3C3CCC(C)(F)CO3)C2)nc2c1CCCN2.
What is the InChIKey of (2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is LFHYZUWGFHIAFR-OGZPLPMYSA-N. The full InChI is InChI=1S/C31H41F2N3O5/c1-31(33)12-10-26(41-19-31)23-9-8-20(32)16-25(23)28(30(37)38)36-14-11-22(18-36)40-15-4-3-6-21-17-27(39-2)24-7-5-13-34-29(24)35-21/h8-9,16-17,22,26,28H,3-7,10-15,18-19H2,1-2H3,(H,34,35)(H,37,38)/t22-,26?,28-,31?/m1/s1.
What are the key properties of (2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-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 573.68 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-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 160871389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).