CID 162028297

C56H49BBrF9N11O13S3 — CID 162028297

IUPAC—
SMILESC.Cc1cncc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cncc(-c2ccccc2O)n1.Cc1cncc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1cncc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C19H15N5O.C12H9F3N2O3S.C11H10N2O.C6H6BO3.C5H5BrN2.C2F6O5S2.CH4/c1-12-8-21-9-16(23-12)15-5-3-2-4-14(15)13-6-7-18-22-10-17(19(20)25)24(18)11-13;1-8-6-16-7-10(17-8)9-4-2-3-5-11(9)20-21(18,19)12(13,14)15;1-8-6-12-7-10(13-8)9-4-2-3-5-11(9)14;8-5-3-1-2-4-6(5)10-7-9;1-4-2-7-3-5(6)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-11H,1H3,(H2,20,25);2-7H,1H3;2-7,14H,1H3;1-4,8-9H;2-3H,1H3;;1H4
InChIKeyLUCKPHINVOOLGL-UHFFFAOYSA-N
MW1441.97 g/mol
LogP10.89
Rot. Bonds11

About CID 162028297

CID 162028297 (PubChem CID 162028297) has the molecular formula C56H49BBrF9N11O13S3 and a molecular weight of 1441.97 g/mol.

Molecular Properties

Compound NameCID 162028297
PubChem CID162028297
Molecular FormulaC56H49BBrF9N11O13S3
Molecular Weight1441.97 g/mol
Exact Mass1440.18
IUPAC Name—
SMILESC.Cc1cncc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cncc(-c2ccccc2O)n1.Cc1cncc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1cncc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C19H15N5O.C12H9F3N2O3S.C11H10N2O.C6H6BO3.C5H5BrN2.C2F6O5S2.CH4/c1-12-8-21-9-16(23-12)15-5-3-2-4-14(15)13-6-7-18-22-10-17(19(20)25)24(18)11-13;1-8-6-16-7-10(17-8)9-4-2-3-5-11(9)20-21(18,19)12(13,14)15;1-8-6-12-7-10(13-8)9-4-2-3-5-11(9)14;8-5-3-1-2-4-6(5)10-7-9;1-4-2-7-3-5(6)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-11H,1H3,(H2,20,25);2-7H,1H3;2-7,14H,1H3;1-4,8-9H;2-3H,1H3;;1H4
InChIKeyLUCKPHINVOOLGL-UHFFFAOYSA-N
XLogP10.89
TPSA354.31 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.97
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

CID 157258076
CID 157258076
CID 157551107
CID 157551107
6-[5-fluoro-2-(6-methyl-2-pyridinyl)phenyl]-N,N-bis(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;6-[5-fluoro-2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide;6-[5-fluoro-2-(6-methyl-2-pyridinyl)phenyl]-N-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide;[5-fluoro-2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
CID 158663539
CID 159854456
CID 159854456
CID 160127455
CID 160127455
CID 160713554
CID 160713554
CID 161424963
CID 161424963
CID 161799189
CID 161799189
CID 161865616
CID 161865616
CID 162047878
CID 162047878
CID 162105491
CID 162105491
CID 162164837
CID 162164837

Frequently Asked Questions

What is the IUPAC name of CID 162028297?
The IUPAC name of CID 162028297 (CID 162028297) is not available.
What is the SMILES notation for CID 162028297?
The canonical SMILES for CID 162028297 is C.Cc1cncc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cncc(-c2ccccc2O)n1.Cc1cncc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.Cc1cncc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O.
What is the InChIKey of CID 162028297?
The InChIKey is LUCKPHINVOOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O.C12H9F3N2O3S.C11H10N2O.C6H6BO3.C5H5BrN2.C2F6O5S2.CH4/c1-12-8-21-9-16(23-12)15-5-3-2-4-14(15)13-6-7-18-22-10-17(19(20)25)24(18)11-13;1-8-6-16-7-10(17-8)9-4-2-3-5-11(9)20-21(18,19)12(13,14)15;1-8-6-12-7-10(13-8)9-4-2-3-5-11(9)14;8-5-3-1-2-4-6(5)10-7-9;1-4-2-7-3-5(6)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;/h2-11H,1H3,(H2,20,25);2-7H,1H3;2-7,14H,1H3;1-4,8-9H;2-3H,1H3;;1H4.
What are the key properties of CID 162028297?
CID 162028297 has a molecular weight of 1441.97 g/mol, XLogP of 10.89, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162028297 is sourced from PubChem (CID 162028297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).