5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

C38H44N4O5 — CID 130199931

About 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 130199931) has the molecular formula C38H44N4O5 and a molecular weight of 636.79 g/mol. Its IUPAC name is 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 130199931
• Molecular Formula: C38H44N4O5
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.33
• IUPAC Name: 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: CCC[C@H](O)C(=O)N1CCC(c2ccc(O[C@H]3CCc4cccc(-c5cccc(-n6ncc(C(=O)O)c6CC)n5)c43)cc2CC)CC1
• InChI: InChI=1S/C38H44N4O5/c1-4-9-33(43)37(44)41-20-18-25(19-21-41)28-16-15-27(22-24(28)5-2)47-34-17-14-26-10-7-11-29(36(26)34)31-12-8-13-35(40-31)42-32(6-3)30(23-39-42)38(45)46/h7-8,10-13,15-16,22-23,25,33-34,43H,4-6,9,14,17-21H2,1-3H3,(H,45,46)/t33-,34-/m0/s1
• InChIKey: KWJUSQNIOLBLHU-HEVIKAOCSA-N
• XLogP: 6.69
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 130199931) is 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]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-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is CCC[C@H](O)C(=O)N1CCC(c2ccc(O[C@H]3CCc4cccc(-c5cccc(-n6ncc(C(=O)O)c6CC)n5)c43)cc2CC)CC1.

What is the InChIKey of 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is KWJUSQNIOLBLHU-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H44N4O5/c1-4-9-33(43)37(44)41-20-18-25(19-21-41)28-16-15-27(22-24(28)5-2)47-34-17-14-26-10-7-11-29(36(26)34)31-12-8-13-35(40-31)42-32(6-3)30(23-39-42)38(45)46/h7-8,10-13,15-16,22-23,25,33-34,43H,4-6,9,14,17-21H2,1-3H3,(H,45,46)/t33-,34-/m0/s1.

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

5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 636.79 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-1-[6-[(3S)-3-[3-ethyl-4-[1-[(2S)-2-hydroxypentanoyl]piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 130199931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).