(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H35N3O4 — CID 90645043

About (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90645043) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90645043
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(-c2cccc(-c3ccnn3C)c2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H35N3O4/c1-19-27(23-12-13-26-22(18-23)11-8-16-38-26)28(30(31(36)37)39-32(3,4)5)20(2)34-29(19)24-10-7-9-21(17-24)25-14-15-33-35(25)6/h7,9-10,12-15,17-18,30H,8,11,16H2,1-6H3,(H,36,37)/t30-/m0/s1
• InChIKey: DHNQTIQANILCBL-PMERELPUSA-N
• XLogP: 6.70
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90645043) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(-c2cccc(-c3ccnn3C)c2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is DHNQTIQANILCBL-PMERELPUSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-19-27(23-12-13-26-22(18-23)11-8-16-38-26)28(30(31(36)37)39-32(3,4)5)20(2)34-29(19)24-10-7-9-21(17-24)25-14-15-33-35(25)6/h7,9-10,12-15,17-18,30H,8,11,16H2,1-6H3,(H,36,37)/t30-/m0/s1.

What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 525.65 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90645043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).