[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid

C53H50Cl3F3N10O7S — CID 158192882

IUPAC[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid
SMILESClSN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc([N+](=O)[O-])cc1F.O=C(O)c1ccc([N+](=O)[O-])cc1F.[2H]CF
InChIInChI=1S/C26H23ClFN5O3.C19H20Cl2N4S.C7H4FNO4.CH3F/c27-22-14-29-26(32-24(22)20-10-8-15-4-1-2-7-19(15)20)31-17-6-3-5-16(12-17)30-25(34)21-11-9-18(33(35)36)13-23(21)28;20-17-11-22-19(23-13-5-3-6-14(10-13)25-26-21)24-18(17)16-9-8-12-4-1-2-7-15(12)16;8-6-3-4(9(12)13)1-2-5(6)7(10)11;1-2/h1-2,4,7,9-11,13-14,16-17H,3,5-6,8,12H2,(H,30,34)(H,29,31,32);1-2,4,7,9,11,13-14,25H,3,5-6,8,10H2,(H,22,23,24);1-3H,(H,10,11);1H3/t16-,17+;13-,14+;;/m01../s1/i;;;1D
InChIKeyFZZDJCRGEHPYPE-ZKADCPHOSA-N
MW1135.47 g/mol
LogP12.57
Rot. Bonds13

About [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid

[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid (PubChem CID 158192882) has the molecular formula C53H50Cl3F3N10O7S and a molecular weight of 1135.47 g/mol. Its IUPAC name is [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid
PubChem CID158192882
Molecular FormulaC53H50Cl3F3N10O7S
Molecular Weight1135.47 g/mol
Exact Mass1133.27
IUPAC Name[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid
SMILESClSN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc([N+](=O)[O-])cc1F.O=C(O)c1ccc([N+](=O)[O-])cc1F.[2H]CF
InChIInChI=1S/C26H23ClFN5O3.C19H20Cl2N4S.C7H4FNO4.CH3F/c27-22-14-29-26(32-24(22)20-10-8-15-4-1-2-7-19(15)20)31-17-6-3-5-16(12-17)30-25(34)21-11-9-18(33(35)36)13-23(21)28;20-17-11-22-19(23-13-5-3-6-14(10-13)25-26-21)24-18(17)16-9-8-12-4-1-2-7-15(12)16;8-6-3-4(9(12)13)1-2-5(6)7(10)11;1-2/h1-2,4,7,9-11,13-14,16-17H,3,5-6,8,12H2,(H,30,34)(H,29,31,32);1-2,4,7,9,11,13-14,25H,3,5-6,8,10H2,(H,22,23,24);1-3H,(H,10,11);1H3/t16-,17+;13-,14+;;/m01../s1/i;;;1D
InChIKeyFZZDJCRGEHPYPE-ZKADCPHOSA-N
XLogP12.57
TPSA240.33 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.47
LogP ≤ 512.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid?
The IUPAC name of [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid (CID 158192882) is [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid is ClSN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc([N+](=O)[O-])cc1F.O=C(O)c1ccc([N+](=O)[O-])cc1F.[2H]CF.
What is the InChIKey of [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid?
The InChIKey is FZZDJCRGEHPYPE-ZKADCPHOSA-N. The full InChI is InChI=1S/C26H23ClFN5O3.C19H20Cl2N4S.C7H4FNO4.CH3F/c27-22-14-29-26(32-24(22)20-10-8-15-4-1-2-7-19(15)20)31-17-6-3-5-16(12-17)30-25(34)21-11-9-18(33(35)36)13-23(21)28;20-17-11-22-19(23-13-5-3-6-14(10-13)25-26-21)24-18(17)16-9-8-12-4-1-2-7-15(12)16;8-6-3-4(9(12)13)1-2-5(6)7(10)11;1-2/h1-2,4,7,9-11,13-14,16-17H,3,5-6,8,12H2,(H,30,34)(H,29,31,32);1-2,4,7,9,11,13-14,25H,3,5-6,8,10H2,(H,22,23,24);1-3H,(H,10,11);1H3/t16-,17+;13-,14+;;/m01../s1/i;;;1D.
What are the key properties of [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid?
[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid has a molecular weight of 1135.47 g/mol, XLogP of 12.57, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 158192882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).