sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide

C47H52Cl2F3N10NaO4S — CID 159923598

About sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide

sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide (PubChem CID 159923598) has the molecular formula C47H52Cl2F3N10NaO4S and a molecular weight of 1003.96 g/mol. Its IUPAC name is sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide.

Molecular Properties

• Compound Name: sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide
• PubChem CID: 159923598
• Molecular Formula: C47H52Cl2F3N10NaO4S
• Molecular Weight: 1003.96 g/mol
• Exact Mass: 1002.31
• IUPAC Name: sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide
• SMILES: C.CN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.CN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.O=S=O.[Na+].[OH-]
• InChI: InChI=1S/C27H25ClF3N5O.C19H22ClN5.CH4.Na.O2S.H2O/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;1-21-12-5-4-6-13(9-12)24-19-23-11-16(20)18(25-19)15-10-22-17-8-3-2-7-14(15)17;;;1-3-2;/h2-6,9-10,12-13,15-17,19H,7-8,11,14H2,1H3,(H,32,33,34);2-3,7-8,10-13,21-22H,4-6,9H2,1H3,(H,23,24,25);1H4;;;1H2/q;;;+1;;/p-1/t17-,19+;12-,13+;;;;/m10..../s1
• InChIKey: NYSOUJMACSJSQD-DWOMAQMWSA-M
• XLogP: 7.50
• TPSA: 192.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.96
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide?

The IUPAC name of sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide (CID 159923598) is sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide.

What is the SMILES notation for sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide?

The canonical SMILES for sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide is C.CN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.CN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.O=S=O.[Na+].[OH-].

What is the InChIKey of sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide?

The InChIKey is NYSOUJMACSJSQD-DWOMAQMWSA-M. The full InChI is InChI=1S/C27H25ClF3N5O.C19H22ClN5.CH4.Na.O2S.H2O/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;1-21-12-5-4-6-13(9-12)24-19-23-11-16(20)18(25-19)15-10-22-17-8-3-2-7-14(15)17;;;1-3-2;/h2-6,9-10,12-13,15-17,19H,7-8,11,14H2,1H3,(H,32,33,34);2-3,7-8,10-13,21-22H,4-6,9H2,1H3,(H,23,24,25);1H4;;;1H2/q;;;+1;;/p-1/t17-,19+;12-,13+;;;;/m10..../s1.

What are the key properties of sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide?

sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide has a molecular weight of 1003.96 g/mol, XLogP of 7.50, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-methylcyclohexane-1,3-diamine;methane;sulfur dioxide;hydroxide is sourced from PubChem (CID 159923598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).