1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

C34H37N5O2 — CID 118627974

About 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 118627974) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
• PubChem CID: 118627974
• Molecular Formula: C34H37N5O2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.29
• IUPAC Name: 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
• SMILES: Cc1cc(C2CCN(C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21
• InChI: InChI=1S/C34H37N5O2/c1-21-19-25(23-15-17-38(18-16-23)26-11-12-26)10-13-29(21)36-31-14-9-24-5-3-6-27(33(24)31)30-7-4-8-32(37-30)39-22(2)28(20-35-39)34(40)41/h3-8,10,13,19-20,23,26,31,36H,9,11-12,14-18H2,1-2H3,(H,40,41)
• InChIKey: SHUOAROZAFWIEP-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (CID 118627974) is 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is Cc1cc(C2CCN(C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21.

What is the InChIKey of 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?

The InChIKey is SHUOAROZAFWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-21-19-25(23-15-17-38(18-16-23)26-11-12-26)10-13-29(21)36-31-14-9-24-5-3-6-27(33(24)31)30-7-4-8-32(37-30)39-22(2)28(20-35-39)34(40)41/h3-8,10,13,19-20,23,26,31,36H,9,11-12,14-18H2,1-2H3,(H,40,41).

What are the key properties of 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?

1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 547.70 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[4-(1-cyclopropylpiperidin-4-yl)-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 118627974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).