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

C36H41N5O2 — CID 130224629

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

1-[6-[3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid (PubChem CID 130224629) has the molecular formula C36H41N5O2 and a molecular weight of 575.76 g/mol. Its IUPAC name is 1-[6-[3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
• PubChem CID: 130224629
• Molecular Formula: C36H41N5O2
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.33
• IUPAC Name: 1-[6-[3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
• SMILES: CCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2C(Nc2ccc(C4CCN(CC5CC5)CC4)cc2C)CC3)n1
• InChI: InChI=1S/C36H41N5O2/c1-3-33-29(36(42)43)21-37-41(33)34-9-5-8-31(39-34)28-7-4-6-26-12-15-32(35(26)28)38-30-14-13-27(20-23(30)2)25-16-18-40(19-17-25)22-24-10-11-24/h4-9,13-14,20-21,24-25,32,38H,3,10-12,15-19,22H2,1-2H3,(H,42,43)
• InChIKey: CFALFMLANXLCIW-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid (CID 130224629) is 1-[6-[3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1-c1cccc(-c2cccc3c2C(Nc2ccc(C4CCN(CC5CC5)CC4)cc2C)CC3)n1.

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

The InChIKey is CFALFMLANXLCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O2/c1-3-33-29(36(42)43)21-37-41(33)34-9-5-8-31(39-34)28-7-4-6-26-12-15-32(35(26)28)38-30-14-13-27(20-23(30)2)25-16-18-40(19-17-25)22-24-10-11-24/h4-9,13-14,20-21,24-25,32,38H,3,10-12,15-19,22H2,1-2H3,(H,42,43).

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

1-[6-[3-[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 575.76 g/mol, XLogP of 7.19, 9 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-(cyclopropylmethyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 130224629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).