N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C27H32ClF6N7O7S — CID 86634049

About N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 86634049) has the molecular formula C27H32ClF6N7O7S and a molecular weight of 748.10 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86634049
• Molecular Formula: C27H32ClF6N7O7S
• Molecular Weight: 748.10 g/mol
• Exact Mass: 747.17
• IUPAC Name: N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)NC(=O)CN(C(=O)C(F)(F)F)C2(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31ClF3N7O5S.C2HF3O2/c1-24(2)13-9-19(41-3)18(10-17(13)31-20(37)12-36(24)22(38)25(27,28)29)33-23-30-11-14(26)21(34-23)32-15-7-5-6-8-16(15)35-42(4,39)40;3-2(4,5)1(6)7/h9-11,15-16,35H,5-8,12H2,1-4H3,(H,31,37)(H2,30,32,33,34);(H,6,7)/t15-,16-;/m1./s1
• InChIKey: ZPXNWHMJOOMFIU-QNBGGDODSA-N
• XLogP: 4.37
• TPSA: 191.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.10
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 86634049) is N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid is COc1cc2c(cc1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n1)NC(=O)CN(C(=O)C(F)(F)F)C2(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZPXNWHMJOOMFIU-QNBGGDODSA-N. The full InChI is InChI=1S/C25H31ClF3N7O5S.C2HF3O2/c1-24(2)13-9-19(41-3)18(10-17(13)31-20(37)12-36(24)22(38)25(27,28)29)33-23-30-11-14(26)21(34-23)32-15-7-5-6-8-16(15)35-42(4,39)40;3-2(4,5)1(6)7/h9-11,15-16,35H,5-8,12H2,1-4H3,(H,31,37)(H2,30,32,33,34);(H,6,7)/t15-,16-;/m1./s1.

What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 748.10 g/mol, XLogP of 4.37, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[[5-chloro-2-[[7-methoxy-5,5-dimethyl-2-oxo-4-(2,2,2-trifluoroacetyl)-1,3-dihydro-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86634049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).