5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C36H40N4O5 — CID 142797751

About 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 142797751) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 142797751
• Molecular Formula: C36H40N4O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.30
• IUPAC Name: 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: CCc1cc(O[C@H]2CCc3cccc(-c4ccnc(-n5ncc(C(=O)O)c5CC)c4)c32)ccc1C1CCN(C(=O)[C@H](C)O)CC1
• InChI: InChI=1S/C36H40N4O5/c1-4-23-19-27(10-11-28(23)24-14-17-39(18-15-24)35(42)22(3)41)45-32-12-9-25-7-6-8-29(34(25)32)26-13-16-37-33(20-26)40-31(5-2)30(21-38-40)36(43)44/h6-8,10-11,13,16,19-22,24,32,41H,4-5,9,12,14-15,17-18H2,1-3H3,(H,43,44)/t22-,32-/m0/s1
• InChIKey: URZYZVXKBGPBJF-ICACTRECSA-N
• XLogP: 5.91
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 142797751) is 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCc1cc(O[C@H]2CCc3cccc(-c4ccnc(-n5ncc(C(=O)O)c5CC)c4)c32)ccc1C1CCN(C(=O)[C@H](C)O)CC1.

What is the InChIKey of 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is URZYZVXKBGPBJF-ICACTRECSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-4-23-19-27(10-11-28(23)24-14-17-39(18-15-24)35(42)22(3)41)45-32-12-9-25-7-6-8-29(34(25)32)26-13-16-37-33(20-26)40-31(5-2)30(21-38-40)36(43)44/h6-8,10-11,13,16,19-22,24,32,41H,4-5,9,12,14-15,17-18H2,1-3H3,(H,43,44)/t22-,32-/m0/s1.

What are the key properties of 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 608.74 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-1-[4-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 142797751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).