CID 158544388

C82H100B3Br3ClF5N28O16S28 — CID 158544388

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1cc(-c2cnn(-c3ncc(F)cn3)c2)c(C(N)=O)n1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnn(-c3ncc(F)cn3)c2)OC1(C)C.Cl.Fc1cnc(-n2cc(Br)cn2)nc1.NC(=O)c1nn(CC(=O)O)cc1-c1cnn(-c2ncc(F)cn2)c1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C17H18FN7O3.C13H16BFN4O2.C13H10FN7O3.C12H24B2O4.C10H11BrFN3O.C10H14BrN3O3.C7H4BrFN4.ClH.S7.S6.S5.S4.S3.S2.H2S/c1-17(2,3)28-13(26)9-24-8-12(14(23-24)15(19)27)10-4-22-25(7-10)16-20-5-11(18)6-21-16;1-12(2)13(3,4)21-14(20-12)9-5-18-19(8-9)11-16-6-10(15)7-17-11;14-8-2-16-13(17-3-8)21-4-7(1-18-21)9-5-20(6-10(22)23)19-11(9)12(15)24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;8-5-1-12-13(4-5)7-10-2-6(9)3-11-7;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-8H,9H2,1-3H3,(H2,19,27);5-8H,1-4H3;1-5H,6H2,(H2,15,24)(H,22,23);1-8H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1-4H;1H;;;;;;;1H2/t;;;;6-,7+;;;;;;;;;;/m....1........../s1
InChIKeyGDZAHYIMMJXHSZ-GLPOQLGKSA-N
MW3034.35 g/mol
LogP8.91
Rot. Bonds19

About CID 158544388

CID 158544388 (PubChem CID 158544388) has the molecular formula C82H100B3Br3ClF5N28O16S28 and a molecular weight of 3034.35 g/mol.

Molecular Properties

Compound NameCID 158544388
PubChem CID158544388
Molecular FormulaC82H100B3Br3ClF5N28O16S28
Molecular Weight3034.35 g/mol
Exact Mass3027.75
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1cc(-c2cnn(-c3ncc(F)cn3)c2)c(C(N)=O)n1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnn(-c3ncc(F)cn3)c2)OC1(C)C.Cl.Fc1cnc(-n2cc(Br)cn2)nc1.NC(=O)c1nn(CC(=O)O)cc1-c1cnn(-c2ncc(F)cn2)c1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C17H18FN7O3.C13H16BFN4O2.C13H10FN7O3.C12H24B2O4.C10H11BrFN3O.C10H14BrN3O3.C7H4BrFN4.ClH.S7.S6.S5.S4.S3.S2.H2S/c1-17(2,3)28-13(26)9-24-8-12(14(23-24)15(19)27)10-4-22-25(7-10)16-20-5-11(18)6-21-16;1-12(2)13(3,4)21-14(20-12)9-5-18-19(8-9)11-16-6-10(15)7-17-11;14-8-2-16-13(17-3-8)21-4-7(1-18-21)9-5-20(6-10(22)23)19-11(9)12(15)24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;8-5-1-12-13(4-5)7-10-2-6(9)3-11-7;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-8H,9H2,1-3H3,(H2,19,27);5-8H,1-4H3;1-5H,6H2,(H2,15,24)(H,22,23);1-8H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1-4H;1H;;;;;;;1H2/t;;;;6-,7+;;;;;;;;;;/m....1........../s1
InChIKeyGDZAHYIMMJXHSZ-GLPOQLGKSA-N
XLogP8.91
TPSA556.43 Ų
H-Bond Donors6
H-Bond Acceptors51
Rotatable Bonds19
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003034.35
LogP ≤ 58.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze CID 158544388 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

CID 157713922
CID 157713922
CID 157804868
CID 157804868
CID 157964088
CID 157964088
CID 158751287
CID 158751287
CID 159054099
CID 159054099
CID 167665835
CID 167665835
5-bromo-3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]pyridine-2-carboxamide;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide;(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157095905
5-bromo-3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]pyridine-2-carboxamide;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide;(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157169396
CID 157201870
CID 157201870
CID 157234650
CID 157234650
CID 157276790
CID 157276790
CID 157299043
CID 157299043

Frequently Asked Questions

What is the IUPAC name of CID 158544388?
The IUPAC name of CID 158544388 (CID 158544388) is not available.
What is the SMILES notation for CID 158544388?
The canonical SMILES for CID 158544388 is CC(C)(C)OC(=O)Cn1cc(-c2cnn(-c3ncc(F)cn3)c2)c(C(N)=O)n1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnn(-c3ncc(F)cn3)c2)OC1(C)C.Cl.Fc1cnc(-n2cc(Br)cn2)nc1.NC(=O)c1nn(CC(=O)O)cc1-c1cnn(-c2ncc(F)cn2)c1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.
What is the InChIKey of CID 158544388?
The InChIKey is GDZAHYIMMJXHSZ-GLPOQLGKSA-N. The full InChI is InChI=1S/C17H18FN7O3.C13H16BFN4O2.C13H10FN7O3.C12H24B2O4.C10H11BrFN3O.C10H14BrN3O3.C7H4BrFN4.ClH.S7.S6.S5.S4.S3.S2.H2S/c1-17(2,3)28-13(26)9-24-8-12(14(23-24)15(19)27)10-4-22-25(7-10)16-20-5-11(18)6-21-16;1-12(2)13(3,4)21-14(20-12)9-5-18-19(8-9)11-16-6-10(15)7-17-11;14-8-2-16-13(17-3-8)21-4-7(1-18-21)9-5-20(6-10(22)23)19-11(9)12(15)24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;8-5-1-12-13(4-5)7-10-2-6(9)3-11-7;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-8H,9H2,1-3H3,(H2,19,27);5-8H,1-4H3;1-5H,6H2,(H2,15,24)(H,22,23);1-8H3;1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1-4H;1H;;;;;;;1H2/t;;;;6-,7+;;;;;;;;;;/m....1........../s1.
What are the key properties of CID 158544388?
CID 158544388 has a molecular weight of 3034.35 g/mol, XLogP of 8.91, 19 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158544388 is sourced from PubChem (CID 158544388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).