3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide

C32H28ClF6N7O4S — CID 88570448

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide (PubChem CID 88570448) has the molecular formula C32H28ClF6N7O4S and a molecular weight of 756.13 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide
• PubChem CID: 88570448
• Molecular Formula: C32H28ClF6N7O4S
• Molecular Weight: 756.13 g/mol
• Exact Mass: 755.15
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(C)(=O)=O)nn1-c1ncccc1Cl
• InChI: InChI=1S/C32H28ClF6N7O4S/c1-17(2)42-29(47)24-11-19(14-40)8-18(3)27(24)43-30(48)26-13-23(44-46(26)28-25(33)6-5-7-41-28)16-45(51(4,49)50)15-20-9-21(31(34,35)36)12-22(10-20)32(37,38)39/h5-13,17H,15-16H2,1-4H3,(H,42,47)(H,43,48)
• InChIKey: RKEBJQXMXGEHKL-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 150.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.13
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide (CID 88570448) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(C)(=O)=O)nn1-c1ncccc1Cl.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide?

The InChIKey is RKEBJQXMXGEHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF6N7O4S/c1-17(2)42-29(47)24-11-19(14-40)8-18(3)27(24)43-30(48)26-13-23(44-46(26)28-25(33)6-5-7-41-28)16-45(51(4,49)50)15-20-9-21(31(34,35)36)12-22(10-20)32(37,38)39/h5-13,17H,15-16H2,1-4H3,(H,42,47)(H,43,48).

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 756.13 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88570448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).