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

C35H43FN2O4 — CID 71712168

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(3-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cccc(CCCN2CCc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3C2)c1
InChIInChI=1S/C35H43FN2O4/c1-21-10-7-11-24(18-21)12-8-15-38-16-14-29-27(20-38)31(26-19-28(36)32-25(22(26)2)13-9-17-41-32)30(23(3)37-29)33(34(39)40)42-35(4,5)6/h7,10-11,18-19,33H,8-9,12-17,20H2,1-6H3,(H,39,40)/t33-/m0/s1
InChIKeyWKNFBBKPLAQJEV-XIFFEERXSA-N
MW574.74 g/mol
LogP7.07
Rot. Bonds8

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(3-methylphenyl)propyl]-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)-2-methyl-6-[3-(3-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71712168) has the molecular formula C35H43FN2O4 and a molecular weight of 574.74 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(3-methylphenyl)propyl]-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)-2-methyl-6-[3-(3-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71712168
Molecular FormulaC35H43FN2O4
Molecular Weight574.74 g/mol
Exact Mass574.32
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(3-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cccc(CCCN2CCc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3C2)c1
InChIInChI=1S/C35H43FN2O4/c1-21-10-7-11-24(18-21)12-8-15-38-16-14-29-27(20-38)31(26-19-28(36)32-25(22(26)2)13-9-17-41-32)30(23(3)37-29)33(34(39)40)42-35(4,5)6/h7,10-11,18-19,33H,8-9,12-17,20H2,1-6H3,(H,39,40)/t33-/m0/s1
InChIKeyWKNFBBKPLAQJEV-XIFFEERXSA-N
XLogP7.07
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(3-methylphenyl)propyl]-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)-2-methyl-6-[3-(3-methylphenyl)propyl]-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)-2-methyl-6-[3-(3-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71712168) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(3-methylphenyl)propyl]-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)-2-methyl-6-[3-(3-methylphenyl)propyl]-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)-2-methyl-6-[3-(3-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cccc(CCCN2CCc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3C2)c1.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(3-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WKNFBBKPLAQJEV-XIFFEERXSA-N. The full InChI is InChI=1S/C35H43FN2O4/c1-21-10-7-11-24(18-21)12-8-15-38-16-14-29-27(20-38)31(26-19-28(36)32-25(22(26)2)13-9-17-41-32)30(23(3)37-29)33(34(39)40)42-35(4,5)6/h7,10-11,18-19,33H,8-9,12-17,20H2,1-6H3,(H,39,40)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(3-methylphenyl)propyl]-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)-2-methyl-6-[3-(3-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 574.74 g/mol, XLogP of 7.07, 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)-2-methyl-6-[3-(3-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71712168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).