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

C50H53F4N17O2 — CID 90994309

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

N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 90994309) has the molecular formula C50H53F4N17O2 and a molecular weight of 1000.08 g/mol. Its IUPAC name is N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 90994309
• Molecular Formula: C50H53F4N17O2
• Molecular Weight: 1000.08 g/mol
• Exact Mass: 999.45
• IUPAC Name: N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: Cc1ncc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N1CC(c2cnn(CCc3ncc(NC(=O)c4cc(N5CCN(C)CC5)c(F)c(C(F)(F)F)c4)cc3N3CC(c4cnn(C)c4C)N=N3)c2C)N=N1
• InChI: InChI=1S/C50H53F4N17O2/c1-29-43(20-35(22-56-29)60-47(72)32-9-8-10-34(17-32)49(4,5)28-55)70-26-42(63-64-70)38-25-59-69(31(38)3)12-11-40-44(71-27-41(62-65-71)37-24-58-67(7)30(37)2)21-36(23-57-40)61-48(73)33-18-39(50(52,53)54)46(51)45(19-33)68-15-13-66(6)14-16-68/h8-10,17-25,41-42H,11-16,26-27H2,1-7H3,(H,60,72)(H,61,73)
• InChIKey: OONYOJCABHCMNN-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 205.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.08
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 90994309) is N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N1CC(c2cnn(CCc3ncc(NC(=O)c4cc(N5CCN(C)CC5)c(F)c(C(F)(F)F)c4)cc3N3CC(c4cnn(C)c4C)N=N3)c2C)N=N1.

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

The InChIKey is OONYOJCABHCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53F4N17O2/c1-29-43(20-35(22-56-29)60-47(72)32-9-8-10-34(17-32)49(4,5)28-55)70-26-42(63-64-70)38-25-59-69(31(38)3)12-11-40-44(71-27-41(62-65-71)37-24-58-67(7)30(37)2)21-36(23-57-40)61-48(73)33-18-39(50(52,53)54)46(51)45(19-33)68-15-13-66(6)14-16-68/h8-10,17-25,41-42H,11-16,26-27H2,1-7H3,(H,60,72)(H,61,73).

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

N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 1000.08 g/mol, XLogP of 8.65, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[4-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-3-pyridinyl]-4,5-dihydrotriazol-4-yl]-5-methylpyrazol-1-yl]ethyl]-5-[4-(1,5-dimethylpyrazol-4-yl)-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90994309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).