1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid

C36H38N4O3S — CID 138498199

About 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid

1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 138498199) has the molecular formula C36H38N4O3S and a molecular weight of 606.79 g/mol. Its IUPAC name is 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid
• PubChem CID: 138498199
• Molecular Formula: C36H38N4O3S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.27
• IUPAC Name: 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid
• SMILES: Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1CC1CCc2cccc(-c3cccc(Sn4ncc(C(=O)O)c4C)n3)c21
• InChI: InChI=1S/C36H38N4O3S/c1-22-19-28(24-15-17-39(18-16-24)35(41)26-10-11-26)13-12-27(22)20-29-14-9-25-5-3-6-30(34(25)29)32-7-4-8-33(38-32)44-40-23(2)31(21-37-40)36(42)43/h3-8,12-13,19,21,24,26,29H,9-11,14-18,20H2,1-2H3,(H,42,43)
• InChIKey: FTWVSCAETRWIEH-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid?

The IUPAC name of 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid (CID 138498199) is 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid?

The canonical SMILES for 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1CC1CCc2cccc(-c3cccc(Sn4ncc(C(=O)O)c4C)n3)c21.

What is the InChIKey of 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid?

The InChIKey is FTWVSCAETRWIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3S/c1-22-19-28(24-15-17-39(18-16-24)35(41)26-10-11-26)13-12-27(22)20-29-14-9-25-5-3-6-30(34(25)29)32-7-4-8-33(38-32)44-40-23(2)31(21-37-40)36(42)43/h3-8,12-13,19,21,24,26,29H,9-11,14-18,20H2,1-2H3,(H,42,43).

What are the key properties of 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid?

1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 606.79 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]sulfanyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 138498199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).