CID 160805793

C66H49BBrCl3F6N15O10S3 — CID 160805793

IUPAC—
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CS(=O)(=O)C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CSC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)ncn2C1CSC1.O[B]Oc1cncnc1
InChIInChI=1S/C22H16ClF2N5O4S.C22H16ClF2N5O2S.C18H13BrClF2N3O2S.C4H4BN2O2/c23-22(24,25)34-17-3-1-15(2-4-17)29-21(31)13-5-18(14-7-26-11-27-8-14)20-19(6-13)28-12-30(20)16-9-35(32,33)10-16;23-22(24,25)32-17-3-1-15(2-4-17)29-21(31)13-5-18(14-7-26-11-27-8-14)20-19(6-13)28-12-30(20)16-9-33-10-16;19-14-5-10(6-15-16(14)25(9-23-15)12-7-28-8-12)17(26)24-11-1-3-13(4-2-11)27-18(20,21)22;8-5-9-4-1-6-3-7-2-4/h1-8,11-12,16H,9-10H2,(H,29,31);1-8,11-12,16H,9-10H2,(H,29,31);1-6,9,12H,7-8H2,(H,24,26);1-3,8H
InChIKeyJUOJNDRLQQGUSR-UHFFFAOYSA-N
MW1619.48 g/mol
LogP13.97
Rot. Bonds19

About CID 160805793

CID 160805793 (PubChem CID 160805793) has the molecular formula C66H49BBrCl3F6N15O10S3 and a molecular weight of 1619.48 g/mol.

Molecular Properties

Compound NameCID 160805793
PubChem CID160805793
Molecular FormulaC66H49BBrCl3F6N15O10S3
Molecular Weight1619.48 g/mol
Exact Mass1616.12
IUPAC Name—
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CS(=O)(=O)C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CSC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)ncn2C1CSC1.O[B]Oc1cncnc1
InChIInChI=1S/C22H16ClF2N5O4S.C22H16ClF2N5O2S.C18H13BrClF2N3O2S.C4H4BN2O2/c23-22(24,25)34-17-3-1-15(2-4-17)29-21(31)13-5-18(14-7-26-11-27-8-14)20-19(6-13)28-12-30(20)16-9-35(32,33)10-16;23-22(24,25)32-17-3-1-15(2-4-17)29-21(31)13-5-18(14-7-26-11-27-8-14)20-19(6-13)28-12-30(20)16-9-33-10-16;19-14-5-10(6-15-16(14)25(9-23-15)12-7-28-8-12)17(26)24-11-1-3-13(4-2-11)27-18(20,21)22;8-5-9-4-1-6-3-7-2-4/h1-8,11-12,16H,9-10H2,(H,29,31);1-8,11-12,16H,9-10H2,(H,29,31);1-6,9,12H,7-8H2,(H,24,26);1-3,8H
InChIKeyJUOJNDRLQQGUSR-UHFFFAOYSA-N
XLogP13.97
TPSA309.39 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.48
LogP ≤ 513.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazole-8-carboxamide;6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid
CID 157425381
CID 158725637
CID 158725637
(2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid
CID 158731555
3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(propan-2-ylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-ylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;pyrimidin-5-ylboronic acid;tetramethoxymethane
CID 160148912
6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid
CID 161011813
CID 161056590
CID 161056590
CID 161080654
CID 161080654
lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)benzimidazole-5-carboxamide;7-bromo-1-(3-hydroxycyclobutyl)benzimidazole-5-carboxylic acid;1-[7-bromo-1-(3-hydroxycyclobutyl)benzimidazol-5-yl]ethanone;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-hydroxycyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;deuterio(fluoro)methane;pyrimidin-5-ylboronic acid;hydroxide
CID 161550264

Frequently Asked Questions

What is the IUPAC name of CID 160805793?
The IUPAC name of CID 160805793 (CID 160805793) is not available.
What is the SMILES notation for CID 160805793?
The canonical SMILES for CID 160805793 is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CS(=O)(=O)C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CSC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)ncn2C1CSC1.O[B]Oc1cncnc1.
What is the InChIKey of CID 160805793?
The InChIKey is JUOJNDRLQQGUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O4S.C22H16ClF2N5O2S.C18H13BrClF2N3O2S.C4H4BN2O2/c23-22(24,25)34-17-3-1-15(2-4-17)29-21(31)13-5-18(14-7-26-11-27-8-14)20-19(6-13)28-12-30(20)16-9-35(32,33)10-16;23-22(24,25)32-17-3-1-15(2-4-17)29-21(31)13-5-18(14-7-26-11-27-8-14)20-19(6-13)28-12-30(20)16-9-33-10-16;19-14-5-10(6-15-16(14)25(9-23-15)12-7-28-8-12)17(26)24-11-1-3-13(4-2-11)27-18(20,21)22;8-5-9-4-1-6-3-7-2-4/h1-8,11-12,16H,9-10H2,(H,29,31);1-8,11-12,16H,9-10H2,(H,29,31);1-6,9,12H,7-8H2,(H,24,26);1-3,8H.
What are the key properties of CID 160805793?
CID 160805793 has a molecular weight of 1619.48 g/mol, XLogP of 13.97, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160805793 is sourced from PubChem (CID 160805793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).