CID 174073898

C17H17BBrClFN4O3 — CID 174073898

IUPAC—
SMILES[B]=C(Nc1c(C(=O)NOCCO)cc2c(ncn2C)c1F)/C(Cl)=C\C(Br)=C/C
InChIInChI=1S/C17H17BBrClFN4O3/c1-3-9(19)6-11(20)16(18)23-14-10(17(27)24-28-5-4-26)7-12-15(13(14)21)22-8-25(12)2/h3,6-8,23,26H,4-5H2,1-2H3,(H,24,27)/b9-3+,11-6+
InChIKeyMDRMCRTZUDGASL-XNYWHNRVSA-N
MW470.52 g/mol
LogP2.50
Rot. Bonds8

About CID 174073898

CID 174073898 (PubChem CID 174073898) has the molecular formula C17H17BBrClFN4O3 and a molecular weight of 470.52 g/mol.

Molecular Properties

Compound NameCID 174073898
PubChem CID174073898
Molecular FormulaC17H17BBrClFN4O3
Molecular Weight470.52 g/mol
Exact Mass469.02
IUPAC Name—
SMILES[B]=C(Nc1c(C(=O)NOCCO)cc2c(ncn2C)c1F)/C(Cl)=C\C(Br)=C/C
InChIInChI=1S/C17H17BBrClFN4O3/c1-3-9(19)6-11(20)16(18)23-14-10(17(27)24-28-5-4-26)7-12-15(13(14)21)22-8-25(12)2/h3,6-8,23,26H,4-5H2,1-2H3,(H,24,27)/b9-3+,11-6+
InChIKeyMDRMCRTZUDGASL-XNYWHNRVSA-N
XLogP2.50
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 148792265
N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane
CID 143014287
7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 154071676
6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide
CID 89180321
6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide
CID 130240588
CID 142808181
CID 142808181
6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
CID 142991641
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 11489746
CID 174073919
CID 174073919
6-(2,4-dichloroanilino)-7-fluoro-N-(2-hydroxyethyl)-3-methylbenzimidazole-5-carboxamide
CID 175678814

Frequently Asked Questions

What is the IUPAC name of CID 174073898?
The IUPAC name of CID 174073898 (CID 174073898) is not available.
What is the SMILES notation for CID 174073898?
The canonical SMILES for CID 174073898 is [B]=C(Nc1c(C(=O)NOCCO)cc2c(ncn2C)c1F)/C(Cl)=C\C(Br)=C/C.
What is the InChIKey of CID 174073898?
The InChIKey is MDRMCRTZUDGASL-XNYWHNRVSA-N. The full InChI is InChI=1S/C17H17BBrClFN4O3/c1-3-9(19)6-11(20)16(18)23-14-10(17(27)24-28-5-4-26)7-12-15(13(14)21)22-8-25(12)2/h3,6-8,23,26H,4-5H2,1-2H3,(H,24,27)/b9-3+,11-6+.
What are the key properties of CID 174073898?
CID 174073898 has a molecular weight of 470.52 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073898 is sourced from PubChem (CID 174073898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).