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

C35H42F2N2O4 — CID 71711160

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(4-fluoro-3-methylphenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CCCN2CCc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3C2)ccc1F
InChIInChI=1S/C35H42F2N2O4/c1-20-17-23(11-12-27(20)36)9-7-14-39-15-13-29-26(19-39)31(25-18-28(37)32-24(21(25)2)10-8-16-42-32)30(22(3)38-29)33(34(40)41)43-35(4,5)6/h11-12,17-18,33H,7-10,13-16,19H2,1-6H3,(H,40,41)/t33-/m0/s1
InChIKeyANEPMUKPTNVEQF-XIFFEERXSA-N
MW592.73 g/mol
LogP7.21
Rot. Bonds8

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(4-fluoro-3-methylphenyl)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-(4-fluoro-3-methylphenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71711160) has the molecular formula C35H42F2N2O4 and a molecular weight of 592.73 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(4-fluoro-3-methylphenyl)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-(4-fluoro-3-methylphenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71711160
Molecular FormulaC35H42F2N2O4
Molecular Weight592.73 g/mol
Exact Mass592.31
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(4-fluoro-3-methylphenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CCCN2CCc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3C2)ccc1F
InChIInChI=1S/C35H42F2N2O4/c1-20-17-23(11-12-27(20)36)9-7-14-39-15-13-29-26(19-39)31(25-18-28(37)32-24(21(25)2)10-8-16-42-32)30(22(3)38-29)33(34(40)41)43-35(4,5)6/h11-12,17-18,33H,7-10,13-16,19H2,1-6H3,(H,40,41)/t33-/m0/s1
InChIKeyANEPMUKPTNVEQF-XIFFEERXSA-N
XLogP7.21
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 57.21
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-(4-fluoro-3-methylphenyl)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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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-(4-fluoro-3-methylphenyl)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-(4-fluoro-3-methylphenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71711160) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(4-fluoro-3-methylphenyl)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-(4-fluoro-3-methylphenyl)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-(4-fluoro-3-methylphenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(CCCN2CCc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3C2)ccc1F.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(4-fluoro-3-methylphenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ANEPMUKPTNVEQF-XIFFEERXSA-N. The full InChI is InChI=1S/C35H42F2N2O4/c1-20-17-23(11-12-27(20)36)9-7-14-39-15-13-29-26(19-39)31(25-18-28(37)32-24(21(25)2)10-8-16-42-32)30(22(3)38-29)33(34(40)41)43-35(4,5)6/h11-12,17-18,33H,7-10,13-16,19H2,1-6H3,(H,40,41)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(4-fluoro-3-methylphenyl)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-(4-fluoro-3-methylphenyl)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 592.73 g/mol, XLogP of 7.21, 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-(4-fluoro-3-methylphenyl)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 71711160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).