methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

C42H41F2N11O7 — CID 159430183

About methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 159430183) has the molecular formula C42H41F2N11O7 and a molecular weight of 849.86 g/mol. Its IUPAC name is methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
• PubChem CID: 159430183
• Molecular Formula: C42H41F2N11O7
• Molecular Weight: 849.86 g/mol
• Exact Mass: 849.32
• IUPAC Name: methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
• SMILES: C.COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.COC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cc1
• InChI: InChI=1S/C25H23FN6O4.C16H14FN5O3.CH4/c1-14-10-16(4-9-19(14)26)12-27-22(33)20-11-21(32-25(31-20)28-13-29-32)23(34)30-15(2)17-5-7-18(8-6-17)24(35)36-3;1-9-5-10(3-4-11(9)17)7-18-14(23)12-6-13(15(24)25-2)22-16(21-12)19-8-20-22;/h4-11,13,15H,12H2,1-3H3,(H,27,33)(H,30,34);3-6,8H,7H2,1-2H3,(H,18,23);1H4/t15-;;/m0../s1
• InChIKey: LQWQEECVXYBHBR-CKUXDGONSA-N
• XLogP: 4.70
• TPSA: 226.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.86
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?

The IUPAC name of methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (CID 159430183) is methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.

What is the SMILES notation for methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?

The canonical SMILES for methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is C.COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.COC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cc1.

What is the InChIKey of methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?

The InChIKey is LQWQEECVXYBHBR-CKUXDGONSA-N. The full InChI is InChI=1S/C25H23FN6O4.C16H14FN5O3.CH4/c1-14-10-16(4-9-19(14)26)12-27-22(33)20-11-21(32-25(31-20)28-13-29-32)23(34)30-15(2)17-5-7-18(8-6-17)24(35)36-3;1-9-5-10(3-4-11(9)17)7-18-14(23)12-6-13(15(24)25-2)22-16(21-12)19-8-20-22;/h4-11,13,15H,12H2,1-3H3,(H,27,33)(H,30,34);3-6,8H,7H2,1-2H3,(H,18,23);1H4/t15-;;/m0../s1.

What are the key properties of methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?

methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 849.86 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 159430183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).