CID 177201836

C30H24BClF5N7O2 — CID 177201836

IUPAC—
SMILES[H]/N=c1\n(C)c2c3c(c(Nc4cnnc5c(C(F)(F)F)cc(F)cc45)cc2n1C([B])(O)C(C)(C)O)C(c1cc(F)ccc1Cl)NC3=C
InChIInChI=1S/C30H24BClF5N7O2/c1-12-22-23(25(40-12)15-7-13(33)5-6-18(15)32)19(10-21-26(22)43(4)27(38)44(21)30(31,46)28(2,3)45)41-20-11-39-42-24-16(20)8-14(34)9-17(24)29(35,36)37/h5-11,25,38,40,45-46H,1H2,2-4H3,(H,41,42)/b38-27+
InChIKeyDKJWSDOXDXLJSV-ACPRRRJJSA-N
MW655.82 g/mol
LogP5.30
Rot. Bonds5

About CID 177201836

CID 177201836 (PubChem CID 177201836) has the molecular formula C30H24BClF5N7O2 and a molecular weight of 655.82 g/mol.

Molecular Properties

Compound NameCID 177201836
PubChem CID177201836
Molecular FormulaC30H24BClF5N7O2
Molecular Weight655.82 g/mol
Exact Mass655.17
IUPAC Name—
SMILES[H]/N=c1\n(C)c2c3c(c(Nc4cnnc5c(C(F)(F)F)cc(F)cc45)cc2n1C([B])(O)C(C)(C)O)C(c1cc(F)ccc1Cl)NC3=C
InChIInChI=1S/C30H24BClF5N7O2/c1-12-22-23(25(40-12)15-7-13(33)5-6-18(15)32)19(10-21-26(22)43(4)27(38)44(21)30(31,46)28(2,3)45)41-20-11-39-42-24-16(20)8-14(34)9-17(24)29(35,36)37/h5-11,25,38,40,45-46H,1H2,2-4H3,(H,41,42)/b38-27+
InChIKeyDKJWSDOXDXLJSV-ACPRRRJJSA-N
XLogP5.30
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 177201836 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

6-(2-chloro-5-fluorophenyl)-1-(difluoromethyl)-3-(2-fluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione
CID 177201093
2-amino-6-(2-chloro-5-fluorophenyl)-5-[[6-fluoro-8-(trifluoromethyl)cinnolin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-8-one
CID 177201867
6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine
CID 177201897
N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201832
CID 177201211
CID 177201211
6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione
CID 177201179
6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one
CID 177201334
CID 177201208
CID 177201208
CID 177201846
CID 177201846
CID 177201014
CID 177201014
1-(2-chloro-5-fluorophenyl)-7-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-3-methylidene-5-[N-methyl-C-(1,2,2,2-tetrafluoroethyl)carbonimidoyl]-1,2-dihydroisoindole-4,7-diamine
CID 170750405
3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine
CID 177201004

Frequently Asked Questions

What is the IUPAC name of CID 177201836?
The IUPAC name of CID 177201836 (CID 177201836) is not available.
What is the SMILES notation for CID 177201836?
The canonical SMILES for CID 177201836 is [H]/N=c1\n(C)c2c3c(c(Nc4cnnc5c(C(F)(F)F)cc(F)cc45)cc2n1C([B])(O)C(C)(C)O)C(c1cc(F)ccc1Cl)NC3=C.
What is the InChIKey of CID 177201836?
The InChIKey is DKJWSDOXDXLJSV-ACPRRRJJSA-N. The full InChI is InChI=1S/C30H24BClF5N7O2/c1-12-22-23(25(40-12)15-7-13(33)5-6-18(15)32)19(10-21-26(22)43(4)27(38)44(21)30(31,46)28(2,3)45)41-20-11-39-42-24-16(20)8-14(34)9-17(24)29(35,36)37/h5-11,25,38,40,45-46H,1H2,2-4H3,(H,41,42)/b38-27+.
What are the key properties of CID 177201836?
CID 177201836 has a molecular weight of 655.82 g/mol, XLogP of 5.30, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177201836 is sourced from PubChem (CID 177201836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).