acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride

C55H55Cl3F6N10O8S2 — CID 159181588

IUPACacetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride
SMILESC.CC(=O)OC(=O)C(F)(F)F.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.[Cl-].[NH3+][C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C26H23ClF3N5O.C24H24ClN5.C4H3F3O3.CH4.ClH.2O2S/c27-21-14-31-25(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;25-21-14-27-24(28-17-8-6-7-16(26)13-17)29-23(21)20-15-30(18-9-2-1-3-10-18)22-12-5-4-11-19(20)22;1-2(8)10-3(9)4(5,6)7;;;2*1-3-2/h1-5,9-12,14-17H,6-8,13H2,(H,32,36)(H,31,33,34);1-5,9-12,14-17H,6-8,13,26H2,(H,27,28,29);1H3;1H4;1H;;/t2*16-,17+;;;;;/m00...../s1
InChIKeyGRBIMPMFBULXPD-QDRZNJDLSA-N
MW1268.59 g/mol
LogP7.79
Rot. Bonds9

About acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride

acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride (PubChem CID 159181588) has the molecular formula C55H55Cl3F6N10O8S2 and a molecular weight of 1268.59 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride.

Molecular Properties

Compound Nameacetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride
PubChem CID159181588
Molecular FormulaC55H55Cl3F6N10O8S2
Molecular Weight1268.59 g/mol
Exact Mass1266.26
IUPAC Nameacetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride
SMILESC.CC(=O)OC(=O)C(F)(F)F.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.[Cl-].[NH3+][C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C26H23ClF3N5O.C24H24ClN5.C4H3F3O3.CH4.ClH.2O2S/c27-21-14-31-25(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;25-21-14-27-24(28-17-8-6-7-16(26)13-17)29-23(21)20-15-30(18-9-2-1-3-10-18)22-12-5-4-11-19(20)22;1-2(8)10-3(9)4(5,6)7;;;2*1-3-2/h1-5,9-12,14-17H,6-8,13H2,(H,32,36)(H,31,33,34);1-5,9-12,14-17H,6-8,13,26H2,(H,27,28,29);1H3;1H4;1H;;/t2*16-,17+;;;;;/m00...../s1
InChIKeyGRBIMPMFBULXPD-QDRZNJDLSA-N
XLogP7.79
TPSA253.87 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.59
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride
CID 158850711
(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
CID 129292882
trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 129292951
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 129292952
3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;methyliminophosphane;bis(sulfur dioxide);trans-(1R,3R)-3-aminocyclohexan-1-ol;trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol;hydrochloride
CID 161047414
cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
CID 118034036
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 121291095
5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine
CID 167375990
(2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129306067
tert-butyl (2S,4R)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 129279035
4-amino-N-[6-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]benzamide
CID 122537868

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride?
The IUPAC name of acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride (CID 159181588) is acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride.
What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride?
The canonical SMILES for acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride is C.CC(=O)OC(=O)C(F)(F)F.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.[Cl-].[NH3+][C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride?
The InChIKey is GRBIMPMFBULXPD-QDRZNJDLSA-N. The full InChI is InChI=1S/C26H23ClF3N5O.C24H24ClN5.C4H3F3O3.CH4.ClH.2O2S/c27-21-14-31-25(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;25-21-14-27-24(28-17-8-6-7-16(26)13-17)29-23(21)20-15-30(18-9-2-1-3-10-18)22-12-5-4-11-19(20)22;1-2(8)10-3(9)4(5,6)7;;;2*1-3-2/h1-5,9-12,14-17H,6-8,13H2,(H,32,36)(H,31,33,34);1-5,9-12,14-17H,6-8,13,26H2,(H,27,28,29);1H3;1H4;1H;;/t2*16-,17+;;;;;/m00...../s1.
What are the key properties of acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride?
acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride has a molecular weight of 1268.59 g/mol, XLogP of 7.79, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,2-trifluoroacetate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide;methane;bis(sulfur dioxide);chloride is sourced from PubChem (CID 159181588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).