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

C30H40FN3O5 — CID 146417366

IUPAC2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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(C(=O)O)c3cc(F)ccc3OCC3(C)CC3)C2)nc2c1CCCN2
InChIInChI=1S/C30H40FN3O5/c1-30(11-12-30)19-39-25-9-8-20(31)16-24(25)27(29(35)36)34-14-10-22(18-34)38-15-4-3-6-21-17-26(37-2)23-7-5-13-32-28(23)33-21/h8-9,16-17,22,27H,3-7,10-15,18-19H2,1-2H3,(H,32,33)(H,35,36)/t22-,27?/m1/s1
InChIKeyVLUZLARIVFTPLZ-XVPAFAEQSA-N
MW541.66 g/mol
LogP5.01
Rot. Bonds13

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

2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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 146417366) has the molecular formula C30H40FN3O5 and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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 Name2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417366
Molecular FormulaC30H40FN3O5
Molecular Weight541.66 g/mol
Exact Mass541.30
IUPAC Name2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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(C(=O)O)c3cc(F)ccc3OCC3(C)CC3)C2)nc2c1CCCN2
InChIInChI=1S/C30H40FN3O5/c1-30(11-12-30)19-39-25-9-8-20(31)16-24(25)27(29(35)36)34-14-10-22(18-34)38-15-4-3-6-21-17-26(37-2)23-7-5-13-32-28(23)33-21/h8-9,16-17,22,27H,3-7,10-15,18-19H2,1-2H3,(H,32,33)(H,35,36)/t22-,27?/m1/s1
InChIKeyVLUZLARIVFTPLZ-XVPAFAEQSA-N
XLogP5.01
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.01
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-[(1-methylcyclopropyl)methoxy]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 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417366) is 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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(C(=O)O)c3cc(F)ccc3OCC3(C)CC3)C2)nc2c1CCCN2.
What is the InChIKey of 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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 VLUZLARIVFTPLZ-XVPAFAEQSA-N. The full InChI is InChI=1S/C30H40FN3O5/c1-30(11-12-30)19-39-25-9-8-20(31)16-24(25)27(29(35)36)34-14-10-22(18-34)38-15-4-3-6-21-17-26(37-2)23-7-5-13-32-28(23)33-21/h8-9,16-17,22,27H,3-7,10-15,18-19H2,1-2H3,(H,32,33)(H,35,36)/t22-,27?/m1/s1.
What are the key properties of 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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 541.66 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]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 146417366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).