6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide

C21H24BrClFN5O2 — CID 130240588

IUPAC6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(NC3=CC=C(Br)CC3Cl)c(C(=O)NOCCN3CCCC3)cc21
InChIInChI=1S/C21H24BrClFN5O2/c1-28-12-25-20-17(28)11-14(21(30)27-31-9-8-29-6-2-3-7-29)19(18(20)24)26-16-5-4-13(22)10-15(16)23/h4-5,11-12,15,26H,2-3,6-10H2,1H3,(H,27,30)
InChIKeyGAVRNBAQZPIQRA-UHFFFAOYSA-N
MW512.81 g/mol
LogP4.06
Rot. Bonds7

About 6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide

6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide (PubChem CID 130240588) has the molecular formula C21H24BrClFN5O2 and a molecular weight of 512.81 g/mol. Its IUPAC name is 6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide
PubChem CID130240588
Molecular FormulaC21H24BrClFN5O2
Molecular Weight512.81 g/mol
Exact Mass511.08
IUPAC Name6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(NC3=CC=C(Br)CC3Cl)c(C(=O)NOCCN3CCCC3)cc21
InChIInChI=1S/C21H24BrClFN5O2/c1-28-12-25-20-17(28)11-14(21(30)27-31-9-8-29-6-2-3-7-29)19(18(20)24)26-16-5-4-13(22)10-15(16)23/h4-5,11-12,15,26H,2-3,6-10H2,1H3,(H,27,30)
InChIKeyGAVRNBAQZPIQRA-UHFFFAOYSA-N
XLogP4.06
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.81
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine
CID 129041953
6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
CID 142991641
CID 174073898
CID 174073898
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 89127377
6-(4-bromo-2-fluoroanilino)-N-[2-[[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]ethoxy]-7-fluoro-3-methylbenzimidazole-5-carboxamide
CID 166112836
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 148792265
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide?
The IUPAC name of 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) is 6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide is Cn1cnc2c(F)c(NC3=CC=C(Br)CC3Cl)c(C(=O)NOCCN3CCCC3)cc21.
What is the InChIKey of 6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide?
The InChIKey is GAVRNBAQZPIQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClFN5O2/c1-28-12-25-20-17(28)11-14(21(30)27-31-9-8-29-6-2-3-7-29)19(18(20)24)26-16-5-4-13(22)10-15(16)23/h4-5,11-12,15,26H,2-3,6-10H2,1H3,(H,27,30).
What are the key properties of 6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide?
6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide has a molecular weight of 512.81 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-6-chlorocyclohexa-1,3-dien-1-yl)amino]-7-fluoro-3-methyl-N-(2-pyrrolidin-1-ylethoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 130240588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).