(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H40F2N2O4 — CID 71711227

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CN(CCCc1ccccc1F)CC2
InChIInChI=1S/C34H40F2N2O4/c1-20-23-12-9-17-41-31(23)27(36)18-24(20)30-25-19-38(15-8-11-22-10-6-7-13-26(22)35)16-14-28(25)37-21(2)29(30)32(33(39)40)42-34(3,4)5/h6-7,10,13,18,32H,8-9,11-12,14-17,19H2,1-5H3,(H,39,40)/t32-/m0/s1
InChIKeyFBMFDWXJFZMXEN-YTTGMZPUSA-N
MW578.70 g/mol
LogP6.90
Rot. Bonds8

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71711227) has the molecular formula C34H40F2N2O4 and a molecular weight of 578.70 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71711227
Molecular FormulaC34H40F2N2O4
Molecular Weight578.70 g/mol
Exact Mass578.30
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CN(CCCc1ccccc1F)CC2
InChIInChI=1S/C34H40F2N2O4/c1-20-23-12-9-17-41-31(23)27(36)18-24(20)30-25-19-38(15-8-11-22-10-6-7-13-26(22)35)16-14-28(25)37-21(2)29(30)32(33(39)40)42-34(3,4)5/h6-7,10,13,18,32H,8-9,11-12,14-17,19H2,1-5H3,(H,39,40)/t32-/m0/s1
InChIKeyFBMFDWXJFZMXEN-YTTGMZPUSA-N
XLogP6.90
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(inverted exclamation markA)-BI-D
CID 71592850
(2s)-Tert-Butoxy[4-(8-Fluoro-5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44198672
(2s)-Tert-Butoxy[4-(3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44199168
(2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid
CID 118307857
(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-6-[3-(3-fluoro-4-methyl-phenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]acetic acid
CID 86575619
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[4-[4-(4-fluorophenyl)tetrahydrofuran-3-yl]oxyphenyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124188820
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59578627
(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-2-methyl-6-[3-(p-tolyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]acetic acid
CID 71711162
(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-2-methyl-6-(3-phenylpropyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]acetic acid
CID 71712105
(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-6-[3-(4-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]acetic acid
CID 71712108
(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-2-methyl-6-[3-(m-tolyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]acetic acid
CID 71712168
(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-2-methyl-6-[3-(o-tolyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]acetic acid
CID 71712169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71711227) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CN(CCCc1ccccc1F)CC2.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FBMFDWXJFZMXEN-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H40F2N2O4/c1-20-23-12-9-17-41-31(23)27(36)18-24(20)30-25-19-38(15-8-11-22-10-6-7-13-26(22)35)16-14-28(25)37-21(2)29(30)32(33(39)40)42-34(3,4)5/h6-7,10,13,18,32H,8-9,11-12,14-17,19H2,1-5H3,(H,39,40)/t32-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 578.70 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(2-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71711227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).