N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide

C46H37F6N15O3S — CID 162596336

About N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide

N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide (PubChem CID 162596336) has the molecular formula C46H37F6N15O3S and a molecular weight of 993.96 g/mol. Its IUPAC name is N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide
• PubChem CID: 162596336
• Molecular Formula: C46H37F6N15O3S
• Molecular Weight: 993.96 g/mol
• Exact Mass: 993.28
• IUPAC Name: N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide
• SMILES: Cc1cc(-n2nc(C(=O)N(C)CCc3csc(-c4cc(C(=O)Nc5cc(-c6ccccn6)nn5-c5cc(C)[nH]n5)ccc4C(F)(F)F)n3)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)n[nH]1
• InChI: InChI=1S/C46H37F6N15O3S/c1-24-17-39(59-57-24)66-37(21-35(62-66)34-7-5-6-14-53-34)55-42(69)27-9-11-32(46(50,51)52)30(20-27)43-54-28(23-71-43)12-15-64(3)44(70)36-22-38(67(63-36)40-18-25(2)58-60-40)56-41(68)26-8-10-31(45(47,48)49)29(19-26)33-13-16-65(4)61-33/h5-11,13-14,16-23H,12,15H2,1-4H3,(H,55,69)(H,56,68)(H,57,59)(H,58,60)
• InChIKey: JTKMKHGKNATPBD-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 215.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.96
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide?

The IUPAC name of N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide (CID 162596336) is N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide.

What is the SMILES notation for N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide?

The canonical SMILES for N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide is Cc1cc(-n2nc(C(=O)N(C)CCc3csc(-c4cc(C(=O)Nc5cc(-c6ccccn6)nn5-c5cc(C)[nH]n5)ccc4C(F)(F)F)n3)cc2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)n[nH]1.

What is the InChIKey of N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide?

The InChIKey is JTKMKHGKNATPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37F6N15O3S/c1-24-17-39(59-57-24)66-37(21-35(62-66)34-7-5-6-14-53-34)55-42(69)27-9-11-32(46(50,51)52)30(20-27)43-54-28(23-71-43)12-15-64(3)44(70)36-22-38(67(63-36)40-18-25(2)58-60-40)56-41(68)26-8-10-31(45(47,48)49)29(19-26)33-13-16-65(4)61-33/h5-11,13-14,16-23H,12,15H2,1-4H3,(H,55,69)(H,56,68)(H,57,59)(H,58,60).

What are the key properties of N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide?

N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide has a molecular weight of 993.96 g/mol, XLogP of 8.56, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-[2-[5-[[1-(5-methyl-1H-pyrazol-3-yl)-3-pyridin-2-ylpyrazol-5-yl]carbamoyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]-5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 162596336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).