3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide

C48H56F3N11O7 — CID 174242028

About 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide

3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide (PubChem CID 174242028) has the molecular formula C48H56F3N11O7 and a molecular weight of 956.04 g/mol. Its IUPAC name is 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide
• PubChem CID: 174242028
• Molecular Formula: C48H56F3N11O7
• Molecular Weight: 956.04 g/mol
• Exact Mass: 955.43
• IUPAC Name: 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCN(C(=O)C(CC(C)C)NC(=O)C(O)C(N)Cc4ccccc4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
• InChI: InChI=1S/C48H56F3N11O7/c1-5-36-40(58-20-22-60(23-21-58)45(68)39-37(63)12-9-17-53-39)46(69)62-47(61(36)27-38(64)54-34-14-13-32(25-29(34)4)48(49,50)51)56-42(57-62)31-15-18-59(19-16-31)44(67)35(24-28(2)3)55-43(66)41(65)33(52)26-30-10-7-6-8-11-30/h6-15,17,25,28,33,35,41,63,65H,5,16,18-24,26-27,52H2,1-4H3,(H,54,64)(H,55,66)
• InChIKey: JQTAFIXMDXUDSL-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 233.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.04
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide?

The IUPAC name of 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide (CID 174242028) is 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide.

What is the SMILES notation for 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide?

The canonical SMILES for 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide is CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCN(C(=O)C(CC(C)C)NC(=O)C(O)C(N)Cc4ccccc4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.

What is the InChIKey of 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide?

The InChIKey is JQTAFIXMDXUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F3N11O7/c1-5-36-40(58-20-22-60(23-21-58)45(68)39-37(63)12-9-17-53-39)46(69)62-47(61(36)27-38(64)54-34-14-13-32(25-29(34)4)48(49,50)51)56-42(57-62)31-15-18-59(19-16-31)44(67)35(24-28(2)3)55-43(66)41(65)33(52)26-30-10-7-6-8-11-30/h6-15,17,25,28,33,35,41,63,65H,5,16,18-24,26-27,52H2,1-4H3,(H,54,64)(H,55,66).

What are the key properties of 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide?

3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide has a molecular weight of 956.04 g/mol, XLogP of 3.56, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[4-[5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-hydroxy-4-phenylbutanamide is sourced from PubChem (CID 174242028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).