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

C55H61Cl2F4N10NaO5S — CID 157382752

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

sodium;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;methane;sulfur dioxide;hydroxide (PubChem CID 157382752) has the molecular formula C55H61Cl2F4N10NaO5S and a molecular weight of 1144.11 g/mol. Its IUPAC name is sodium;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;methane;sulfur dioxide;hydroxide.

Molecular Properties

• Compound Name: sodium;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;methane;sulfur dioxide;hydroxide
• PubChem CID: 157382752
• Molecular Formula: C55H61Cl2F4N10NaO5S
• Molecular Weight: 1144.11 g/mol
• Exact Mass: 1142.38
• IUPAC Name: sodium;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;methane;sulfur dioxide;hydroxide
• SMILES: C.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1.O=S=O.[Na+].[OH-]
• InChI: InChI=1S/C30H30ClF2N5O.C24H26ClF2N5O.CH4.Na.O2S.H2O/c31-25-17-34-29(36-21-8-6-7-20(15-21)35-28(39)19-13-14-30(32,33)16-19)37-27(25)24-18-38(22-9-2-1-3-10-22)26-12-5-4-11-23(24)26;25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14;;;1-3-2;/h1-5,9-12,17-21H,6-8,13-16H2,(H,35,39)(H,34,36,37);1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32);1H4;;;1H2/q;;;+1;;/p-1/t19-,20-,21+;14-,15-,16+;;;;/m00..../s1
• InChIKey: BLBQXBLYLLZDHJ-JSJYXKHUSA-M
• XLogP: 9.36
• TPSA: 218.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.11
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of sodium;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;methane;sulfur dioxide;hydroxide (CID 157382752) is sodium;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;methane;sulfur dioxide;hydroxide.

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

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

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

The InChIKey is BLBQXBLYLLZDHJ-JSJYXKHUSA-M. The full InChI is InChI=1S/C30H30ClF2N5O.C24H26ClF2N5O.CH4.Na.O2S.H2O/c31-25-17-34-29(36-21-8-6-7-20(15-21)35-28(39)19-13-14-30(32,33)16-19)37-27(25)24-18-38(22-9-2-1-3-10-22)26-12-5-4-11-23(24)26;25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14;;;1-3-2;/h1-5,9-12,17-21H,6-8,13-16H2,(H,35,39)(H,34,36,37);1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32);1H4;;;1H2/q;;;+1;;/p-1/t19-,20-,21+;14-,15-,16+;;;;/m00..../s1.

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

sodium;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;methane;sulfur dioxide;hydroxide has a molecular weight of 1144.11 g/mol, XLogP of 9.36, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;methane;sulfur dioxide;hydroxide is sourced from PubChem (CID 157382752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).