5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C37H43N5O4 — CID 130199923

About 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 130199923) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 130199923
• Molecular Formula: C37H43N5O4
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.33
• IUPAC Name: 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: CCc1cc(NC2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5CC)n4)c32)ccc1C1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C37H43N5O4/c1-5-24-21-27(14-15-28(24)25-17-19-41(20-18-25)37(45)46-23(3)4)39-32-16-13-26-9-7-10-29(35(26)32)31-11-8-12-34(40-31)42-33(6-2)30(22-38-42)36(43)44/h7-12,14-15,21-23,25,32,39H,5-6,13,16-20H2,1-4H3,(H,43,44)
• InChIKey: GEKBULMSSFLKRS-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 130199923) is 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCc1cc(NC2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5CC)n4)c32)ccc1C1CCN(C(=O)OC(C)C)CC1.

What is the InChIKey of 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is GEKBULMSSFLKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-5-24-21-27(14-15-28(24)25-17-19-41(20-18-25)37(45)46-23(3)4)39-32-16-13-26-9-7-10-29(35(26)32)31-11-8-12-34(40-31)42-33(6-2)30(22-38-42)36(43)44/h7-12,14-15,21-23,25,32,39H,5-6,13,16-20H2,1-4H3,(H,43,44).

What are the key properties of 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 621.78 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-1-[6-[3-[3-ethyl-4-(1-propan-2-yloxycarbonylpiperidin-4-yl)anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 130199923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).