CID 88573287

C27H25BCl2FN5O2 — CID 88573287

IUPAC—
SMILES[B]c1ccc(NC(=O)c2cc3nc(Nc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)n(C)c3cc2F)cc1
InChIInChI=1S/C27H25BCl2FN5O2/c1-27(2,3)25(38)32-13-14-5-10-18(29)23(22(14)30)35-26-34-20-11-17(19(31)12-21(20)36(26)4)24(37)33-16-8-6-15(28)7-9-16/h5-12H,13H2,1-4H3,(H,32,38)(H,33,37)(H,34,35)
InChIKeyAEJVDNLBINYGLJ-UHFFFAOYSA-N
MW552.25 g/mol
LogP5.47
Rot. Bonds6

About CID 88573287

CID 88573287 (PubChem CID 88573287) has the molecular formula C27H25BCl2FN5O2 and a molecular weight of 552.25 g/mol.

Molecular Properties

Compound NameCID 88573287
PubChem CID88573287
Molecular FormulaC27H25BCl2FN5O2
Molecular Weight552.25 g/mol
Exact Mass551.15
IUPAC Name—
SMILES[B]c1ccc(NC(=O)c2cc3nc(Nc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)n(C)c3cc2F)cc1
InChIInChI=1S/C27H25BCl2FN5O2/c1-27(2,3)25(38)32-13-14-5-10-18(29)23(22(14)30)35-26-34-20-11-17(19(31)12-21(20)36(26)4)24(37)33-16-8-6-15(28)7-9-16/h5-12H,13H2,1-4H3,(H,32,38)(H,33,37)(H,34,35)
InChIKeyAEJVDNLBINYGLJ-UHFFFAOYSA-N
XLogP5.47
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.25
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
CID 56840615
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide
CID 88539172
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 67978899
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 67978881
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 56839973
N-(3-chloro-4-fluorophenyl)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-6-fluoro-1H-benzimidazole-5-carboxamide
CID 56837368
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 159740937
1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide
CID 67978820
ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
CID 67957576
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 56839528
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide
CID 157479338
N-(4-chloro-3-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxamide
CID 149167017

Frequently Asked Questions

What is the IUPAC name of CID 88573287?
The IUPAC name of CID 88573287 (CID 88573287) is not available.
What is the SMILES notation for CID 88573287?
The canonical SMILES for CID 88573287 is [B]c1ccc(NC(=O)c2cc3nc(Nc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)n(C)c3cc2F)cc1.
What is the InChIKey of CID 88573287?
The InChIKey is AEJVDNLBINYGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BCl2FN5O2/c1-27(2,3)25(38)32-13-14-5-10-18(29)23(22(14)30)35-26-34-20-11-17(19(31)12-21(20)36(26)4)24(37)33-16-8-6-15(28)7-9-16/h5-12H,13H2,1-4H3,(H,32,38)(H,33,37)(H,34,35).
What are the key properties of CID 88573287?
CID 88573287 has a molecular weight of 552.25 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88573287 is sourced from PubChem (CID 88573287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).