(2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H47F2N3O3 — CID 126573013

IUPAC(2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(CN2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c(F)c1F
InChIInChI=1S/C37H47F2N3O3/c1-22-9-10-28(32(39)31(22)38)21-41-16-13-25-19-26(11-12-27(25)20-41)29-23(2)40-24(3)30(34(35(43)44)45-36(4,5)6)33(29)42-17-14-37(7,8)15-18-42/h9-12,19,34H,13-18,20-21H2,1-8H3,(H,43,44)/t34-/m0/s1
InChIKeyGNOWAADJQLEIAA-UMSFTDKQSA-N
MW619.80 g/mol
LogP8.08
Rot. Bonds7

About (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126573013) has the molecular formula C37H47F2N3O3 and a molecular weight of 619.80 g/mol. Its IUPAC name is (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126573013
Molecular FormulaC37H47F2N3O3
Molecular Weight619.80 g/mol
Exact Mass619.36
IUPAC Name(2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(CN2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c(F)c1F
InChIInChI=1S/C37H47F2N3O3/c1-22-9-10-28(32(39)31(22)38)21-41-16-13-25-19-26(11-12-27(25)20-41)29-23(2)40-24(3)30(34(35(43)44)45-36(4,5)6)33(29)42-17-14-37(7,8)15-18-42/h9-12,19,34H,13-18,20-21H2,1-8H3,(H,43,44)/t34-/m0/s1
InChIKeyGNOWAADJQLEIAA-UMSFTDKQSA-N
XLogP8.08
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-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-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126573013) is (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(CN2CCc3cc(-c4c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c4N4CCC(C)(C)CC4)ccc3C2)c(F)c1F.
What is the InChIKey of (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GNOWAADJQLEIAA-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H47F2N3O3/c1-22-9-10-28(32(39)31(22)38)21-41-16-13-25-19-26(11-12-27(25)20-41)29-23(2)40-24(3)30(34(35(43)44)45-36(4,5)6)33(29)42-17-14-37(7,8)15-18-42/h9-12,19,34H,13-18,20-21H2,1-8H3,(H,43,44)/t34-/m0/s1.
What are the key properties of (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 619.80 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-[(2,3-difluoro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126573013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).