N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C46H47F6N17O2 — CID 143962297

About N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 143962297) has the molecular formula C46H47F6N17O2 and a molecular weight of 983.99 g/mol. Its IUPAC name is N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 143962297
• Molecular Formula: C46H47F6N17O2
• Molecular Weight: 983.99 g/mol
• Exact Mass: 983.40
• IUPAC Name: N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1C=C(c2cnn(CCc3ncc(NC(=O)c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)cc3N3C=C(c4cnn(C)c4C)NN3)c2C)NN1
• InChI: InChI=1S/C46H47F6N17O2/c1-26-41(18-32(20-54-26)59-44(71)38-17-30(6-8-53-38)45(47,48)49)68-24-40(61-62-68)36-23-57-67(28(36)3)9-7-37-42(69-25-39(60-63-69)35-22-56-65(5)27(35)2)19-33(21-55-37)58-43(70)29-14-31(46(50,51)52)16-34(15-29)66-12-10-64(4)11-13-66/h6,8,14-25,60-63H,7,9-13H2,1-5H3,(H,58,70)(H,59,71)
• InChIKey: LXTCUPJCZYOBGG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 193.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.99
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 143962297) is N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1C=C(c2cnn(CCc3ncc(NC(=O)c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)cc3N3C=C(c4cnn(C)c4C)NN3)c2C)NN1.

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

The InChIKey is LXTCUPJCZYOBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F6N17O2/c1-26-41(18-32(20-54-26)59-44(71)38-17-30(6-8-53-38)45(47,48)49)68-24-40(61-62-68)36-23-57-67(28(36)3)9-7-37-42(69-25-39(60-63-69)35-22-56-65(5)27(35)2)19-33(21-55-37)58-43(70)29-14-31(46(50,51)52)16-34(15-29)66-12-10-64(4)11-13-66/h6,8,14-25,60-63H,7,9-13H2,1-5H3,(H,58,70)(H,59,71).

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

N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 983.99 g/mol, XLogP of 5.92, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 143962297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).