ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate

C34H39N5O2 — CID 138705450

About ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 138705450) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
• PubChem CID: 138705450
• Molecular Formula: C34H39N5O2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.31
• IUPAC Name: ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3[C@@H](Cc3ccc(C5CCNCC5)c(CC)c3)CC4)n2)c1N
• InChI: InChI=1S/C34H39N5O2/c1-3-23-19-22(11-14-27(23)24-15-17-36-18-16-24)20-26-13-12-25-7-5-8-28(32(25)26)30-9-6-10-31(38-30)39-33(35)29(21-37-39)34(40)41-4-2/h5-11,14,19,21,24,26,36H,3-4,12-13,15-18,20,35H2,1-2H3/t26-/m1/s1
• InChIKey: ZKPJWVIOWNPEMP-AREMUKBSSA-N
• XLogP: 6.00
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate (CID 138705450) is ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3[C@@H](Cc3ccc(C5CCNCC5)c(CC)c3)CC4)n2)c1N.

What is the InChIKey of ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The InChIKey is ZKPJWVIOWNPEMP-AREMUKBSSA-N. The full InChI is InChI=1S/C34H39N5O2/c1-3-23-19-22(11-14-27(23)24-15-17-36-18-16-24)20-26-13-12-25-7-5-8-28(32(25)26)30-9-6-10-31(38-30)39-33(35)29(21-37-39)34(40)41-4-2/h5-11,14,19,21,24,26,36H,3-4,12-13,15-18,20,35H2,1-2H3/t26-/m1/s1.

What are the key properties of ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 549.72 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-1-[6-[(3R)-3-[(3-ethyl-4-piperidin-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 138705450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).