2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C45H35N11O7S4 — CID 166971209

About 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166971209) has the molecular formula C45H35N11O7S4 and a molecular weight of 970.11 g/mol. Its IUPAC name is 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 166971209
• Molecular Formula: C45H35N11O7S4
• Molecular Weight: 970.11 g/mol
• Exact Mass: 969.16
• IUPAC Name: 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NC(=O)c1csc(-n2cc(Cc3ccc(S(=O)(=O)Nc4cccc(-c5nn(-c6nc(C(=O)O)cs6)c(Nc6cccnc6)c5Cc5ccc(S(N)(=O)=O)cc5)c4)cc3)c(-c3ccccc3)n2)n1
• InChI: InChI=1S/C45H35N11O7S4/c46-41(57)37-25-64-44(50-37)55-24-31(39(52-55)29-6-2-1-3-7-29)20-27-13-17-35(18-14-27)67(62,63)54-32-9-4-8-30(22-32)40-36(21-28-11-15-34(16-12-28)66(47,60)61)42(49-33-10-5-19-48-23-33)56(53-40)45-51-38(26-65-45)43(58)59/h1-19,22-26,49,54H,20-21H2,(H2,46,57)(H,58,59)(H2,47,60,61)
• InChIKey: KUMULPJLTMKMDG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 273.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.11
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 166971209) is 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NC(=O)c1csc(-n2cc(Cc3ccc(S(=O)(=O)Nc4cccc(-c5nn(-c6nc(C(=O)O)cs6)c(Nc6cccnc6)c5Cc5ccc(S(N)(=O)=O)cc5)c4)cc3)c(-c3ccccc3)n2)n1.

What is the InChIKey of 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is KUMULPJLTMKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N11O7S4/c46-41(57)37-25-64-44(50-37)55-24-31(39(52-55)29-6-2-1-3-7-29)20-27-13-17-35(18-14-27)67(62,63)54-32-9-4-8-30(22-32)40-36(21-28-11-15-34(16-12-28)66(47,60)61)42(49-33-10-5-19-48-23-33)56(53-40)45-51-38(26-65-45)43(58)59/h1-19,22-26,49,54H,20-21H2,(H2,46,57)(H,58,59)(H2,47,60,61).

What are the key properties of 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 970.11 g/mol, XLogP of 6.87, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[4-[[1-(4-carbamoyl-1,3-thiazol-2-yl)-3-phenylpyrazol-4-yl]methyl]phenyl]sulfonylamino]phenyl]-5-(pyridin-3-ylamino)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166971209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).