2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide

C42H34Cl2F2N6O8S2 — CID 91425333

About 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide

2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide (PubChem CID 91425333) has the molecular formula C42H34Cl2F2N6O8S2 and a molecular weight of 923.80 g/mol. Its IUPAC name is 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide.

Molecular Properties

• Compound Name: 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide
• PubChem CID: 91425333
• Molecular Formula: C42H34Cl2F2N6O8S2
• Molecular Weight: 923.80 g/mol
• Exact Mass: 922.12
• IUPAC Name: 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide
• SMILES: Cn1ccc(NC(=O)C(Oc2ccc(Cl)cc2F)(c2ccc(S(=O)(=O)C3CC3)cc2)C(Oc2ccc(Cl)cc2F)(C(=O)Nc2cnccn2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
• InChI: InChI=1S/C42H34Cl2F2N6O8S2/c1-52-21-18-37(51-52)49-39(53)41(59-35-16-6-27(43)22-33(35)45,25-2-8-29(9-3-25)61(55,56)31-12-13-31)42(40(54)50-38-24-47-19-20-48-38,60-36-17-7-28(44)23-34(36)46)26-4-10-30(11-5-26)62(57,58)32-14-15-32/h2-11,16-24,31-32H,12-15H2,1H3,(H,48,50,54)(H,49,51,53)
• InChIKey: NOOAZAOECAXCMA-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 188.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.80
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide?

The IUPAC name of 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide (CID 91425333) is 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide.

What is the SMILES notation for 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide?

The canonical SMILES for 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide is Cn1ccc(NC(=O)C(Oc2ccc(Cl)cc2F)(c2ccc(S(=O)(=O)C3CC3)cc2)C(Oc2ccc(Cl)cc2F)(C(=O)Nc2cnccn2)c2ccc(S(=O)(=O)C3CC3)cc2)n1.

What is the InChIKey of 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide?

The InChIKey is NOOAZAOECAXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2F2N6O8S2/c1-52-21-18-37(51-52)49-39(53)41(59-35-16-6-27(43)22-33(35)45,25-2-8-29(9-3-25)61(55,56)31-12-13-31)42(40(54)50-38-24-47-19-20-48-38,60-36-17-7-28(44)23-34(36)46)26-4-10-30(11-5-26)62(57,58)32-14-15-32/h2-11,16-24,31-32H,12-15H2,1H3,(H,48,50,54)(H,49,51,53).

What are the key properties of 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide?

2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide has a molecular weight of 923.80 g/mol, XLogP of 7.19, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(4-chloro-2-fluorophenoxy)-2,3-bis(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)-N'-pyrazin-2-ylbutanediamide is sourced from PubChem (CID 91425333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).