6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

C19H19BrF3N7O3 — CID 166838789

About 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (PubChem CID 166838789) has the molecular formula C19H19BrF3N7O3 and a molecular weight of 530.31 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 166838789
• Molecular Formula: C19H19BrF3N7O3
• Molecular Weight: 530.31 g/mol
• Exact Mass: 529.07
• IUPAC Name: 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
• SMILES: Cc1nc([C@H](C)NC(=O)C2=CC(Br)=CC(C)(OC(F)(F)F)C2)n(-c2cc(C(N)=O)ncn2)n1
• InChI: InChI=1S/C19H19BrF3N7O3/c1-9(16-28-10(2)29-30(16)14-5-13(15(24)31)25-8-26-14)27-17(32)11-4-12(20)7-18(3,6-11)33-19(21,22)23/h4-5,7-9H,6H2,1-3H3,(H2,24,31)(H,27,32)/t9-,18?/m0/s1
• InChIKey: NUORWLHLYDVGBY-JUGYALQGSA-N
• XLogP: 2.55
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.31
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (CID 166838789) is 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is Cc1nc([C@H](C)NC(=O)C2=CC(Br)=CC(C)(OC(F)(F)F)C2)n(-c2cc(C(N)=O)ncn2)n1.

What is the InChIKey of 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?

The InChIKey is NUORWLHLYDVGBY-JUGYALQGSA-N. The full InChI is InChI=1S/C19H19BrF3N7O3/c1-9(16-28-10(2)29-30(16)14-5-13(15(24)31)25-8-26-14)27-17(32)11-4-12(20)7-18(3,6-11)33-19(21,22)23/h4-5,7-9H,6H2,1-3H3,(H2,24,31)(H,27,32)/t9-,18?/m0/s1.

What are the key properties of 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?

6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide has a molecular weight of 530.31 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166838789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).