N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide)

C54H51Cl2F7N10O6S2 — CID 161169482

About N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide)

N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide) (PubChem CID 161169482) has the molecular formula C54H51Cl2F7N10O6S2 and a molecular weight of 1205.10 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide).

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide)
• PubChem CID: 161169482
• Molecular Formula: C54H51Cl2F7N10O6S2
• Molecular Weight: 1205.10 g/mol
• Exact Mass: 1203.28
• IUPAC Name: N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide)
• SMILES: CN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1)C(F)(F)F.O=S=O.O=S=O.[2H]CF
• InChI: InChI=1S/C27H25ClF3N5O.C26H23ClF3N5O.CH3F.2O2S/c1-35(25(37)27(29,30)31)19-11-7-8-17(14-19)33-26-32-15-22(28)24(34-26)21-16-36(18-9-3-2-4-10-18)23-13-6-5-12-20(21)23;27-21-14-31-25(33-17-8-6-7-16(13-17)32-24(36)26(28,29)30)34-23(21)20-15-35(18-9-2-1-3-10-18)22-12-5-4-11-19(20)22;1-2;2*1-3-2/h2-6,9-10,12-13,15-17,19H,7-8,11,14H2,1H3,(H,32,33,34);1-5,9-12,14-17H,6-8,13H2,(H,32,36)(H,31,33,34);1H3;;/t17-,19+;16-,17+;;;/m10.../s1/i;;1D
• InChIKey: UQZIZAWIZSCOCJ-QKIIVIAUSA-N
• XLogP: 11.87
• TPSA: 203.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.10
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide)?

The IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide) (CID 161169482) is N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide).

What is the SMILES notation for N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide)?

The canonical SMILES for N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide) is CN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1)C(F)(F)F.O=S=O.O=S=O.[2H]CF.

What is the InChIKey of N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide)?

The InChIKey is UQZIZAWIZSCOCJ-QKIIVIAUSA-N. The full InChI is InChI=1S/C27H25ClF3N5O.C26H23ClF3N5O.CH3F.2O2S/c1-35(25(37)27(29,30)31)19-11-7-8-17(14-19)33-26-32-15-22(28)24(34-26)21-16-36(18-9-3-2-4-10-18)23-13-6-5-12-20(21)23;27-21-14-31-25(33-17-8-6-7-16(13-17)32-24(36)26(28,29)30)34-23(21)20-15-35(18-9-2-1-3-10-18)22-12-5-4-11-19(20)22;1-2;2*1-3-2/h2-6,9-10,12-13,15-17,19H,7-8,11,14H2,1H3,(H,32,33,34);1-5,9-12,14-17H,6-8,13H2,(H,32,36)(H,31,33,34);1H3;;/t17-,19+;16-,17+;;;/m10.../s1/i;;1D;;.

What are the key properties of N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide)?

N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide) has a molecular weight of 1205.10 g/mol, XLogP of 11.87, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;deuterio(fluoro)methane;bis(sulfur dioxide) is sourced from PubChem (CID 161169482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).