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

C31H42FN3O5 — CID 146417472

IUPAC2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCC(C)N2
InChIInChI=1S/C31H42FN3O5/c1-20-9-11-25-28(38-2)18-22(34-30(25)33-20)7-3-5-15-39-23-13-14-35(19-23)29(31(36)37)26-17-21(32)10-12-24(26)27-8-4-6-16-40-27/h10,12,17-18,20,23,27,29H,3-9,11,13-16,19H2,1-2H3,(H,33,34)(H,36,37)/t20?,23-,27+,29?/m1/s1
InChIKeyMEOSAUNYQXZHCM-VSOVJGGGSA-N
MW555.69 g/mol
LogP5.46
Rot. Bonds11

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

2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417472) has the molecular formula C31H42FN3O5 and a molecular weight of 555.69 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417472
Molecular FormulaC31H42FN3O5
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Name2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCC(C)N2
InChIInChI=1S/C31H42FN3O5/c1-20-9-11-25-28(38-2)18-22(34-30(25)33-20)7-3-5-15-39-23-13-14-35(19-23)29(31(36)37)26-17-21(32)10-12-24(26)27-8-4-6-16-40-27/h10,12,17-18,20,23,27,29H,3-9,11,13-16,19H2,1-2H3,(H,33,34)(H,36,37)/t20?,23-,27+,29?/m1/s1
InChIKeyMEOSAUNYQXZHCM-VSOVJGGGSA-N
XLogP5.46
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417472) is 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCC(C)N2.
What is the InChIKey of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is MEOSAUNYQXZHCM-VSOVJGGGSA-N. The full InChI is InChI=1S/C31H42FN3O5/c1-20-9-11-25-28(38-2)18-22(34-30(25)33-20)7-3-5-15-39-23-13-14-35(19-23)29(31(36)37)26-17-21(32)10-12-24(26)27-8-4-6-16-40-27/h10,12,17-18,20,23,27,29H,3-9,11,13-16,19H2,1-2H3,(H,33,34)(H,36,37)/t20?,23-,27+,29?/m1/s1.
What are the key properties of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 555.69 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).