CID 88931773

C45H49Cl2FN4O6 — CID 88931773

IUPAC—
SMILESCO[C@H]1C[C@@H](NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CCC(C)(C)CC3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO[C@@H]1CO
InChIInChI=1S/C45H49Cl2FN4O6/c1-43(2)17-19-44(20-18-43)45(31-15-14-28(46)22-32(31)51-42(45)56)35(30-16-21-49-40(47)36(30)48)38(41(55)50-29-23-33(57-3)34(24-53)58-25-29)52(44)37(26-10-6-4-7-11-26)39(54)27-12-8-5-9-13-27/h4-16,21-22,29,33-35,37-39,53-54H,17-20,23-25H2,1-3H3,(H,50,55)(H,51,56)/t29-,33+,34-,35+,37-,38-,39+,45?/m1/s1
InChIKeyXATODQULMXQRDI-LXDLPLJXSA-N
MW831.81 g/mol
LogP7.28
Rot. Bonds9

About CID 88931773

CID 88931773 (PubChem CID 88931773) has the molecular formula C45H49Cl2FN4O6 and a molecular weight of 831.81 g/mol.

Molecular Properties

Compound NameCID 88931773
PubChem CID88931773
Molecular FormulaC45H49Cl2FN4O6
Molecular Weight831.81 g/mol
Exact Mass830.30
IUPAC Name—
SMILESCO[C@H]1C[C@@H](NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CCC(C)(C)CC3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO[C@@H]1CO
InChIInChI=1S/C45H49Cl2FN4O6/c1-43(2)17-19-44(20-18-43)45(31-15-14-28(46)22-32(31)51-42(45)56)35(30-16-21-49-40(47)36(30)48)38(41(55)50-29-23-33(57-3)34(24-53)58-25-29)52(44)37(26-10-6-4-7-11-26)39(54)27-12-8-5-9-13-27/h4-16,21-22,29,33-35,37-39,53-54H,17-20,23-25H2,1-3H3,(H,50,55)(H,51,56)/t29-,33+,34-,35+,37-,38-,39+,45?/m1/s1
InChIKeyXATODQULMXQRDI-LXDLPLJXSA-N
XLogP7.28
TPSA133.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.81
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze CID 88931773 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

Milademetan
CID 73297272
CID 168285253
CID 168285253
CID 88931761
CID 88931761
CID 70871776
CID 70871776
(4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-1'-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxylic acid
CID 86672586
(3'S,4'R,7'S,8'S,8a'R)-6''-chloro-8'-(2-chloro-3-fluoropyridin-4-yl)-4,4-dimethyl-3',4'-diphenyl-3',4',8',8a'-tetrahydro-1'H-dispiro[cyclohexane-1,6'-pyrrolo[2,1-c][1,4]oxazine-7',3''-indole]-1',2''(1''H)-dione
CID 86672587
(4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-1'-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-N-[(3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide
CID 86672589
(2S,5R)-5-({[(3'R,4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-yl]carbonyl}amino)tetrahydro-2H-pyran-2-carboxylic acid
CID 86672595
Methyl (2S,5R)-5-({[(3'R,4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-yl]carbonyl}amino)tetrahydro-2H-pyran-2-carboxylate
CID 86672596
(3'R,4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-3,3-bis(fluoromethyl)-N-[(3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]-2''-oxo-1'',2''-dihydrodispiro[cyclobutane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide
CID 86762259
(4'S,5'R)-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-3,3-bis(fluoromethyl)-1'-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]-N-[(3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]-2''-oxo-1'',2''-dihydrodispiro[cyclobutane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide
CID 86762260
CID 88931116
CID 88931116

Frequently Asked Questions

What is the IUPAC name of CID 88931773?
The IUPAC name of CID 88931773 (CID 88931773) is not available.
What is the SMILES notation for CID 88931773?
The canonical SMILES for CID 88931773 is CO[C@H]1C[C@@H](NC(=O)[C@H]2[C@H](c3ccnc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CCC(C)(C)CC3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO[C@@H]1CO.
What is the InChIKey of CID 88931773?
The InChIKey is XATODQULMXQRDI-LXDLPLJXSA-N. The full InChI is InChI=1S/C45H49Cl2FN4O6/c1-43(2)17-19-44(20-18-43)45(31-15-14-28(46)22-32(31)51-42(45)56)35(30-16-21-49-40(47)36(30)48)38(41(55)50-29-23-33(57-3)34(24-53)58-25-29)52(44)37(26-10-6-4-7-11-26)39(54)27-12-8-5-9-13-27/h4-16,21-22,29,33-35,37-39,53-54H,17-20,23-25H2,1-3H3,(H,50,55)(H,51,56)/t29-,33+,34-,35+,37-,38-,39+,45?/m1/s1.
What are the key properties of CID 88931773?
CID 88931773 has a molecular weight of 831.81 g/mol, XLogP of 7.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931773 is sourced from PubChem (CID 88931773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).