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

C32H43F2N3O5 — CID 147069888

IUPAC(2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid
SMILESCOc1cc(CCCCC(F)[C@@H]2CCN([C@H](C(=O)O)c3cc(F)ccc3COC3CCOCC3)C2)nc2c1CCCN2
InChIInChI=1S/C32H43F2N3O5/c1-40-29-18-24(36-31-26(29)6-4-13-35-31)5-2-3-7-28(34)21-10-14-37(19-21)30(32(38)39)27-17-23(33)9-8-22(27)20-42-25-11-15-41-16-12-25/h8-9,17-18,21,25,28,30H,2-7,10-16,19-20H2,1H3,(H,35,36)(H,38,39)/t21-,28?,30+/m1/s1
InChIKeyBEVIJDBLVWYRCT-LJACKIEVSA-N
MW587.71 g/mol
LogP5.48
Rot. Bonds13

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

(2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid (PubChem CID 147069888) has the molecular formula C32H43F2N3O5 and a molecular weight of 587.71 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid
PubChem CID147069888
Molecular FormulaC32H43F2N3O5
Molecular Weight587.71 g/mol
Exact Mass587.32
IUPAC Name(2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid
SMILESCOc1cc(CCCCC(F)[C@@H]2CCN([C@H](C(=O)O)c3cc(F)ccc3COC3CCOCC3)C2)nc2c1CCCN2
InChIInChI=1S/C32H43F2N3O5/c1-40-29-18-24(36-31-26(29)6-4-13-35-31)5-2-3-7-28(34)21-10-14-37(19-21)30(32(38)39)27-17-23(33)9-8-22(27)20-42-25-11-15-41-16-12-25/h8-9,17-18,21,25,28,30H,2-7,10-16,19-20H2,1H3,(H,35,36)(H,38,39)/t21-,28?,30+/m1/s1
InChIKeyBEVIJDBLVWYRCT-LJACKIEVSA-N
XLogP5.48
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid
CID 170053932
2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
CID 146486046
2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 169008197
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-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
CID 146417300
2-[(3R)-3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-methyl-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetic acid
CID 170053453
2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid
CID 169008210
2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417365
1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid
CID 163797879
2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
CID 146486175
2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
CID 146564637
2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetic acid
CID 146486121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid (CID 147069888) is (2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid is COc1cc(CCCCC(F)[C@@H]2CCN([C@H](C(=O)O)c3cc(F)ccc3COC3CCOCC3)C2)nc2c1CCCN2.
What is the InChIKey of (2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid?
The InChIKey is BEVIJDBLVWYRCT-LJACKIEVSA-N. The full InChI is InChI=1S/C32H43F2N3O5/c1-40-29-18-24(36-31-26(29)6-4-13-35-31)5-2-3-7-28(34)21-10-14-37(19-21)30(32(38)39)27-17-23(33)9-8-22(27)20-42-25-11-15-41-16-12-25/h8-9,17-18,21,25,28,30H,2-7,10-16,19-20H2,1H3,(H,35,36)(H,38,39)/t21-,28?,30+/m1/s1.
What are the key properties of (2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid?
(2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid has a molecular weight of 587.71 g/mol, XLogP of 5.48, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid is sourced from PubChem (CID 147069888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).