3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

C32H37FN4O6S2 — CID 78044069

About 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (PubChem CID 78044069) has the molecular formula C32H37FN4O6S2 and a molecular weight of 656.80 g/mol. Its IUPAC name is 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
• PubChem CID: 78044069
• Molecular Formula: C32H37FN4O6S2
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.21
• IUPAC Name: 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
• SMILES: COCC1CCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(-c4ccc(F)cc4)sc3C(=O)O)C(C3CCCCC3)C2)cn1
• InChI: InChI=1S/C32H37FN4O6S2/c1-43-20-24-8-5-15-36(24)29-14-13-25(17-34-29)45(41,42)35-18-27(21-6-3-2-4-7-21)37(30(38)19-35)26-16-28(44-31(26)32(39)40)22-9-11-23(33)12-10-22/h9-14,16-17,21,24,27H,2-8,15,18-20H2,1H3,(H,39,40)
• InChIKey: YHTITDWUQVCMQE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (CID 78044069) is 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is COCC1CCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(-c4ccc(F)cc4)sc3C(=O)O)C(C3CCCCC3)C2)cn1.

What is the InChIKey of 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?

The InChIKey is YHTITDWUQVCMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O6S2/c1-43-20-24-8-5-15-36(24)29-14-13-25(17-34-29)45(41,42)35-18-27(21-6-3-2-4-7-21)37(30(38)19-35)26-16-28(44-31(26)32(39)40)22-9-11-23(33)12-10-22/h9-14,16-17,21,24,27H,2-8,15,18-20H2,1H3,(H,39,40).

What are the key properties of 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?

3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 656.80 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclohexyl-4-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 78044069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).