(3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid

C31H30FNO4 — CID 159842090

IUPAC(3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(C[C@@H]2CCc3c(-c4ccc(OC5CCOC5)nc4)ccc(F)c32)cc1
InChIInChI=1S/C31H30FNO4/c1-2-3-22(17-30(34)35)21-6-4-20(5-7-21)16-23-8-10-27-26(11-12-28(32)31(23)27)24-9-13-29(33-18-24)37-25-14-15-36-19-25/h4-7,9,11-13,18,22-23,25H,8,10,14-17,19H2,1H3,(H,34,35)/t22-,23-,25?/m0/s1
InChIKeyDSEHYAYVOBYUIA-REQUTJCGSA-N
MW499.58 g/mol
LogP5.91
Rot. Bonds8

About (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid (PubChem CID 159842090) has the molecular formula C31H30FNO4 and a molecular weight of 499.58 g/mol. Its IUPAC name is (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid
PubChem CID159842090
Molecular FormulaC31H30FNO4
Molecular Weight499.58 g/mol
Exact Mass499.22
IUPAC Name(3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(C[C@@H]2CCc3c(-c4ccc(OC5CCOC5)nc4)ccc(F)c32)cc1
InChIInChI=1S/C31H30FNO4/c1-2-3-22(17-30(34)35)21-6-4-20(5-7-21)16-23-8-10-27-26(11-12-28(32)31(23)27)24-9-13-29(33-18-24)37-25-14-15-36-19-25/h4-7,9,11-13,18,22-23,25H,8,10,14-17,19H2,1H3,(H,34,35)/t22-,23-,25?/m0/s1
InChIKeyDSEHYAYVOBYUIA-REQUTJCGSA-N
XLogP5.91
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid (CID 159842090) is (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(C[C@@H]2CCc3c(-c4ccc(OC5CCOC5)nc4)ccc(F)c32)cc1.
What is the InChIKey of (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid?
The InChIKey is DSEHYAYVOBYUIA-REQUTJCGSA-N. The full InChI is InChI=1S/C31H30FNO4/c1-2-3-22(17-30(34)35)21-6-4-20(5-7-21)16-23-8-10-27-26(11-12-28(32)31(23)27)24-9-13-29(33-18-24)37-25-14-15-36-19-25/h4-7,9,11-13,18,22-23,25H,8,10,14-17,19H2,1H3,(H,34,35)/t22-,23-,25?/m0/s1.
What are the key properties of (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid has a molecular weight of 499.58 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[(1S)-7-fluoro-4-[6-(oxolan-3-yloxy)-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 159842090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).