CID 162069789

C106H163BCl2F2N8O22S — CID 162069789

IUPAC—
SMILESC=CCC(=O)OC.CC(C)(O)C(C)(C)O.CC1(C(N)CC(=O)O)CCC1.CC1(C2CC(=O)ON2Cc2ccccc2)CCC1.CC1(C=O)CCC1.CC1(CO)CCC1.CCOC(=O)C1(C)CCC1.CCOC(=O)C1CCC1.COC(=O)/C=C/C1(C)CCC1.COC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCC1.COC(=O)CC([NH3+])C1(C)CCC1.[B]c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[Cl-]
InChIInChI=1S/C15H19NO2.C14H10BFN2O2S.C13H17ClFN3O2.C9H17NO2.C9H14O2.C8H15NO2.C8H14O2.C7H12O2.C6H14O2.C6H12O.C6H10O.C5H8O2.ClH/c1-15(8-5-9-15)13-10-14(17)18-16(13)11-12-6-3-2-4-7-12;1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;1-13(4-3-5-13)9(6-10(19)20-2)17-11-8(15)7-16-12(14)18-11;1-9(4-3-5-9)7(10)6-8(11)12-2;1-9(5-3-6-9)7-4-8(10)11-2;1-8(3-2-4-8)6(9)5-7(10)11;1-3-10-7(9)8(2)5-4-6-8;1-2-9-7(8)6-4-3-5-6;1-5(2,7)6(3,4)8;2*1-6(5-7)3-2-4-6;1-3-4-5(6)7-2;/h2-4,6-7,13H,5,8-11H2,1H3;2-8H,1H3;7,9H,3-6H2,1-2H3,(H,16,17,18);7H,3-6,10H2,1-2H3;4,7H,3,5-6H2,1-2H3;6H,2-5,9H2,1H3,(H,10,11);3-6H2,1-2H3;6H,2-5H2,1H3;7-8H,1-4H3;7H,2-5H2,1H3;5H,2-4H2,1H3;3H,1,4H2,2H3;1H/b;;;;7-4+;;;;;;;;
InChIKeyMGRZEBYKFMAPJJ-QFFVNPNESA-N
MW2053.28 g/mol
LogP14.36
Rot. Bonds27

About CID 162069789

CID 162069789 (PubChem CID 162069789) has the molecular formula C106H163BCl2F2N8O22S and a molecular weight of 2053.28 g/mol.

Molecular Properties

Compound NameCID 162069789
PubChem CID162069789
Molecular FormulaC106H163BCl2F2N8O22S
Molecular Weight2053.28 g/mol
Exact Mass2051.10
IUPAC Name—
SMILESC=CCC(=O)OC.CC(C)(O)C(C)(C)O.CC1(C(N)CC(=O)O)CCC1.CC1(C2CC(=O)ON2Cc2ccccc2)CCC1.CC1(C=O)CCC1.CC1(CO)CCC1.CCOC(=O)C1(C)CCC1.CCOC(=O)C1CCC1.COC(=O)/C=C/C1(C)CCC1.COC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCC1.COC(=O)CC([NH3+])C1(C)CCC1.[B]c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[Cl-]
InChIInChI=1S/C15H19NO2.C14H10BFN2O2S.C13H17ClFN3O2.C9H17NO2.C9H14O2.C8H15NO2.C8H14O2.C7H12O2.C6H14O2.C6H12O.C6H10O.C5H8O2.ClH/c1-15(8-5-9-15)13-10-14(17)18-16(13)11-12-6-3-2-4-7-12;1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;1-13(4-3-5-13)9(6-10(19)20-2)17-11-8(15)7-16-12(14)18-11;1-9(4-3-5-9)7(10)6-8(11)12-2;1-9(5-3-6-9)7-4-8(10)11-2;1-8(3-2-4-8)6(9)5-7(10)11;1-3-10-7(9)8(2)5-4-6-8;1-2-9-7(8)6-4-3-5-6;1-5(2,7)6(3,4)8;2*1-6(5-7)3-2-4-6;1-3-4-5(6)7-2;/h2-4,6-7,13H,5,8-11H2,1H3;2-8H,1H3;7,9H,3-6H2,1-2H3,(H,16,17,18);7H,3-6,10H2,1-2H3;4,7H,3,5-6H2,1-2H3;6H,2-5,9H2,1H3,(H,10,11);3-6H2,1-2H3;6H,2-5H2,1H3;7-8H,1-4H3;7H,2-5H2,1H3;5H,2-4H2,1H3;3H,1,4H2,2H3;1H/b;;;;7-4+;;;;;;;;
InChIKeyMGRZEBYKFMAPJJ-QFFVNPNESA-N
XLogP14.36
TPSA445.83 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002053.28
LogP ≤ 514.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 162069789 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

ethyl 3-amino-3-(1-methylcyclohexyl)propanoate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;ethyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoate;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;1-methylcyclohexane-1-carbaldehyde
CID 160541799
methyl 3-cyclobutyl-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]propanoate
CID 126733487
2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid;N-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-1-carboxamide;cis-ethyl (1R,3S)-3-aminocyclohexane-1-carboxylate;cis-ethyl (1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylate;ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate;N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 158240329
ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate
CID 144524102
ethyl (2R,3R)-3-[[6-ethenyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175855649
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol)
CID 159290789
tert-butyl N-[3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 77385323
methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 159593299
ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175855661
ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate
CID 71251266
methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873488
ethyl (2S,3S)-3-[[6-cyclopropyl-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 164989369

Frequently Asked Questions

What is the IUPAC name of CID 162069789?
The IUPAC name of CID 162069789 (CID 162069789) is not available.
What is the SMILES notation for CID 162069789?
The canonical SMILES for CID 162069789 is C=CCC(=O)OC.CC(C)(O)C(C)(C)O.CC1(C(N)CC(=O)O)CCC1.CC1(C2CC(=O)ON2Cc2ccccc2)CCC1.CC1(C=O)CCC1.CC1(CO)CCC1.CCOC(=O)C1(C)CCC1.CCOC(=O)C1CCC1.COC(=O)/C=C/C1(C)CCC1.COC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCC1.COC(=O)CC([NH3+])C1(C)CCC1.[B]c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[Cl-].
What is the InChIKey of CID 162069789?
The InChIKey is MGRZEBYKFMAPJJ-QFFVNPNESA-N. The full InChI is InChI=1S/C15H19NO2.C14H10BFN2O2S.C13H17ClFN3O2.C9H17NO2.C9H14O2.C8H15NO2.C8H14O2.C7H12O2.C6H14O2.C6H12O.C6H10O.C5H8O2.ClH/c1-15(8-5-9-15)13-10-14(17)18-16(13)11-12-6-3-2-4-7-12;1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;1-13(4-3-5-13)9(6-10(19)20-2)17-11-8(15)7-16-12(14)18-11;1-9(4-3-5-9)7(10)6-8(11)12-2;1-9(5-3-6-9)7-4-8(10)11-2;1-8(3-2-4-8)6(9)5-7(10)11;1-3-10-7(9)8(2)5-4-6-8;1-2-9-7(8)6-4-3-5-6;1-5(2,7)6(3,4)8;2*1-6(5-7)3-2-4-6;1-3-4-5(6)7-2;/h2-4,6-7,13H,5,8-11H2,1H3;2-8H,1H3;7,9H,3-6H2,1-2H3,(H,16,17,18);7H,3-6,10H2,1-2H3;4,7H,3,5-6H2,1-2H3;6H,2-5,9H2,1H3,(H,10,11);3-6H2,1-2H3;6H,2-5H2,1H3;7-8H,1-4H3;7H,2-5H2,1H3;5H,2-4H2,1H3;3H,1,4H2,2H3;1H/b;;;;7-4+;;;;;;;;.
What are the key properties of CID 162069789?
CID 162069789 has a molecular weight of 2053.28 g/mol, XLogP of 14.36, 27 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162069789 is sourced from PubChem (CID 162069789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).