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

C38H39F3N2O4 — CID 126602017

IUPAC(2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)C(F)(F)CCO3)c1-c1ccc2c(c1)CCN(Cc1ccccc1F)C2
InChIInChI=1S/C38H39F3N2O4/c1-22-32(25-10-11-27-20-43(16-14-24(27)18-25)21-28-8-6-7-9-30(28)39)34(26-12-13-31-29(19-26)38(40,41)15-17-46-31)33(23(2)42-22)35(36(44)45)47-37(3,4)5/h6-13,18-19,35H,14-17,20-21H2,1-5H3,(H,44,45)/t35-/m0/s1
InChIKeyOIOKAEREROFRNW-DHUJRADRSA-N
MW644.73 g/mol
LogP8.54
Rot. Bonds7

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

(2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126602017) has the molecular formula C38H39F3N2O4 and a molecular weight of 644.73 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126602017
Molecular FormulaC38H39F3N2O4
Molecular Weight644.73 g/mol
Exact Mass644.29
IUPAC Name(2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)C(F)(F)CCO3)c1-c1ccc2c(c1)CCN(Cc1ccccc1F)C2
InChIInChI=1S/C38H39F3N2O4/c1-22-32(25-10-11-27-20-43(16-14-24(27)18-25)21-28-8-6-7-9-30(28)39)34(26-12-13-31-29(19-26)38(40,41)15-17-46-31)33(23(2)42-22)35(36(44)45)47-37(3,4)5/h6-13,18-19,35H,14-17,20-21H2,1-5H3,(H,44,45)/t35-/m0/s1
InChIKeyOIOKAEREROFRNW-DHUJRADRSA-N
XLogP8.54
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-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-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126602017) is (2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)C(F)(F)CCO3)c1-c1ccc2c(c1)CCN(Cc1ccccc1F)C2.
What is the InChIKey of (2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OIOKAEREROFRNW-DHUJRADRSA-N. The full InChI is InChI=1S/C38H39F3N2O4/c1-22-32(25-10-11-27-20-43(16-14-24(27)18-25)21-28-8-6-7-9-30(28)39)34(26-12-13-31-29(19-26)38(40,41)15-17-46-31)33(23(2)42-22)35(36(44)45)47-37(3,4)5/h6-13,18-19,35H,14-17,20-21H2,1-5H3,(H,44,45)/t35-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 644.73 g/mol, XLogP of 8.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126602017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).