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

C32H43F2N3O5 — CID 170053453

IUPAC2-[(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
SMILESCOc1cc(CCCCC(F)(F)[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3CO[C@H]3CCOC3)C2)nc2c1CCCN2
InChIInChI=1S/C32H43F2N3O5/c1-21-8-9-22(19-42-25-11-15-41-20-25)27(16-21)29(31(38)39)37-14-10-23(18-37)32(33,34)12-4-3-6-24-17-28(40-2)26-7-5-13-35-30(26)36-24/h8-9,16-17,23,25,29H,3-7,10-15,18-20H2,1-2H3,(H,35,36)(H,38,39)/t23-,25+,29?/m1/s1
InChIKeyAHKDSUXKBLEGNN-WHZDWUEFSA-N
MW587.71 g/mol
LogP5.56
Rot. Bonds13

About 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

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 (PubChem CID 170053453) has the molecular formula C32H43F2N3O5 and a molecular weight of 587.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170053453
Molecular FormulaC32H43F2N3O5
Molecular Weight587.71 g/mol
Exact Mass587.32
IUPAC Name2-[(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
SMILESCOc1cc(CCCCC(F)(F)[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3CO[C@H]3CCOC3)C2)nc2c1CCCN2
InChIInChI=1S/C32H43F2N3O5/c1-21-8-9-22(19-42-25-11-15-41-20-25)27(16-21)29(31(38)39)37-14-10-23(18-37)32(33,34)12-4-3-6-24-17-28(40-2)26-7-5-13-35-30(26)36-24/h8-9,16-17,23,25,29H,3-7,10-15,18-20H2,1-2H3,(H,35,36)(H,38,39)/t23-,25+,29?/m1/s1
InChIKeyAHKDSUXKBLEGNN-WHZDWUEFSA-N
XLogP5.56
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 ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
CID 146486162
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-(oxetan-3-yloxymethyl)phenyl]acetic acid
CID 146486115
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-(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-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid
CID 170053531
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
(2S)-2-[3-[1-iodo-5-(4-methoxy-8-methyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]-2-[2-(oxan-4-yloxymethyl)-5-phosphanylphenyl]acetic acid
CID 170052317
(2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid
CID 146564649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CCCCC(F)(F)[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3CO[C@H]3CCOC3)C2)nc2c1CCCN2.
What is the InChIKey of 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?
The InChIKey is AHKDSUXKBLEGNN-WHZDWUEFSA-N. The full InChI is InChI=1S/C32H43F2N3O5/c1-21-8-9-22(19-42-25-11-15-41-20-25)27(16-21)29(31(38)39)37-14-10-23(18-37)32(33,34)12-4-3-6-24-17-28(40-2)26-7-5-13-35-30(26)36-24/h8-9,16-17,23,25,29H,3-7,10-15,18-20H2,1-2H3,(H,35,36)(H,38,39)/t23-,25+,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 587.71 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170053453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).