6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

C20H16ClF6N7O4S — CID 165414000

About 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165414000) has the molecular formula C20H16ClF6N7O4S and a molecular weight of 599.90 g/mol. Its IUPAC name is 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 165414000
• Molecular Formula: C20H16ClF6N7O4S
• Molecular Weight: 599.90 g/mol
• Exact Mass: 599.06
• IUPAC Name: 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• SMILES: COC1=NN(c2ccc(CNC(=O)c3c(C(F)F)nc4ncc(Cl)cn34)cc2F)CCN1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C20H16ClF6N7O4S/c1-38-19-31-33(4-5-34(19)39(36,37)20(25,26)27)13-3-2-10(6-12(13)22)7-28-17(35)15-14(16(23)24)30-18-29-8-11(21)9-32(15)18/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,28,35)
• InChIKey: CLRHSLPCWKGPDH-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 121.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 165414000) is 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is COC1=NN(c2ccc(CNC(=O)c3c(C(F)F)nc4ncc(Cl)cn34)cc2F)CCN1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

The InChIKey is CLRHSLPCWKGPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF6N7O4S/c1-38-19-31-33(4-5-34(19)39(36,37)20(25,26)27)13-3-2-10(6-12(13)22)7-28-17(35)15-14(16(23)24)30-18-29-8-11(21)9-32(15)18/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,28,35).

What are the key properties of 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 599.90 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(difluoromethyl)-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165414000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).