5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C36H39N5O3 — CID 129246959

About 5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 129246959) has the molecular formula C36H39N5O3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 129246959
• Molecular Formula: C36H39N5O3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.31
• IUPAC Name: 5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: CCc1cc(C[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5N)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C36H39N5O3/c1-2-23-19-22(9-14-28(23)24-15-17-40(18-16-24)35(42)26-11-12-26)20-27-13-10-25-5-3-6-29(33(25)27)31-7-4-8-32(39-31)41-34(37)30(21-38-41)36(43)44/h3-9,14,19,21,24,26-27H,2,10-13,15-18,20,37H2,1H3,(H,43,44)/t27-/m1/s1
• InChIKey: MTEGXNRLVGMGQV-HHHXNRCGSA-N
• XLogP: 6.17
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 129246959) is 5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCc1cc(C[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5N)n4)c32)ccc1C1CCN(C(=O)C2CC2)CC1.

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

The InChIKey is MTEGXNRLVGMGQV-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H39N5O3/c1-2-23-19-22(9-14-28(23)24-15-17-40(18-16-24)35(42)26-11-12-26)20-27-13-10-25-5-3-6-29(33(25)27)31-7-4-8-32(39-31)41-34(37)30(21-38-41)36(43)44/h3-9,14,19,21,24,26-27H,2,10-13,15-18,20,37H2,1H3,(H,43,44)/t27-/m1/s1.

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

5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 589.74 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[6-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129246959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).