5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C54H61F6N17O2 — CID 143962129

About 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 143962129) has the molecular formula C54H61F6N17O2 and a molecular weight of 1094.19 g/mol. Its IUPAC name is 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 143962129
• Molecular Formula: C54H61F6N17O2
• Molecular Weight: 1094.19 g/mol
• Exact Mass: 1093.51
• IUPAC Name: 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CCN1CCN(c2cc(C(F)(F)F)cc(NC(=O)c3cnc(CCn4ncc(C5=CN(c6cc(C(=O)Nc7cc(C(F)(F)F)cc(N8CCCC8)c7C)cnc6C)NN5)c4C)c(N4C=C(c5cnn(C)c5C)NN4)c3)c2C)CC1
• InChI: InChI=1S/C54H61F6N17O2/c1-8-72-15-17-74(18-16-72)48-24-39(54(58,59)60)22-44(32(48)3)66-52(79)37-20-50(77-30-45(67-70-77)40-27-63-71(7)34(40)5)42(62-26-37)11-14-75-35(6)41(28-64-75)46-29-76(69-68-46)49-19-36(25-61-33(49)4)51(78)65-43-21-38(53(55,56)57)23-47(31(43)2)73-12-9-10-13-73/h19-30,67-70H,8-18H2,1-7H3,(H,65,78)(H,66,79)
• InChIKey: CDPAVFUKJGHOBK-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 183.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1094.19
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 143962129) is 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CCN1CCN(c2cc(C(F)(F)F)cc(NC(=O)c3cnc(CCn4ncc(C5=CN(c6cc(C(=O)Nc7cc(C(F)(F)F)cc(N8CCCC8)c7C)cnc6C)NN5)c4C)c(N4C=C(c5cnn(C)c5C)NN4)c3)c2C)CC1.

What is the InChIKey of 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is CDPAVFUKJGHOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61F6N17O2/c1-8-72-15-17-74(18-16-72)48-24-39(54(58,59)60)22-44(32(48)3)66-52(79)37-20-50(77-30-45(67-70-77)40-27-63-71(7)34(40)5)42(62-26-37)11-14-75-35(6)41(28-64-75)46-29-76(69-68-46)49-19-36(25-61-33(49)4)51(78)65-43-21-38(53(55,56)57)23-47(31(43)2)73-12-9-10-13-73/h19-30,67-70H,8-18H2,1-7H3,(H,65,78)(H,66,79).

What are the key properties of 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 1094.19 g/mol, XLogP of 8.13, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-ethylpiperazin-1-yl)-2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 143962129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).