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

C49H52F6N16O3 — CID 143962270

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

5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 143962270) has the molecular formula C49H52F6N16O3 and a molecular weight of 1027.05 g/mol. Its IUPAC name is 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• PubChem CID: 143962270
• Molecular Formula: C49H52F6N16O3
• Molecular Weight: 1027.05 g/mol
• Exact Mass: 1026.43
• IUPAC Name: 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2cnc(C)c(N3C=C(c4cnn(CCc5ncc(C(=O)Nc6cc(N7CCN(C)CC7)c(C)c(C(F)(F)F)c6)cc5N5C=C(c6cnn(C)c6C)NN5)c4C)NN3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C49H52F6N16O3/c1-27-37(48(50,51)52)19-34(20-42(27)68-14-12-66(5)13-15-68)61-47(73)32-17-44(71-26-40(62-65-71)35-23-58-67(6)29(35)3)39(57-22-32)10-11-69-30(4)36(24-59-69)41-25-70(64-63-41)43-16-31(21-56-28(43)2)46(72)60-33-8-9-45(74-7)38(18-33)49(53,54)55/h8-9,16-26,62-65H,10-15H2,1-7H3,(H,60,72)(H,61,73)
• InChIKey: NRWMZOPBZITIOO-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 189.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.05
LogP ≤ 5	6.84
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-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 143962270) is 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-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-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is COc1ccc(NC(=O)c2cnc(C)c(N3C=C(c4cnn(CCc5ncc(C(=O)Nc6cc(N7CCN(C)CC7)c(C)c(C(F)(F)F)c6)cc5N5C=C(c6cnn(C)c6C)NN5)c4C)NN3)c2)cc1C(F)(F)F.

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

The InChIKey is NRWMZOPBZITIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F6N16O3/c1-27-37(48(50,51)52)19-34(20-42(27)68-14-12-66(5)13-15-68)61-47(73)32-17-44(71-26-40(62-65-71)35-23-58-67(6)29(35)3)39(57-22-32)10-11-69-30(4)36(24-59-69)41-25-70(64-63-41)43-16-31(21-56-28(43)2)46(72)60-33-8-9-45(74-7)38(18-33)49(53,54)55/h8-9,16-26,62-65H,10-15H2,1-7H3,(H,60,72)(H,61,73).

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

5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 1027.05 g/mol, XLogP of 6.84, 13 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-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 143962270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).