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

C39H44BrF2N9O5 — CID 166112836

IUPAC6-(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
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCNC(=O)C3CCN(CC4CCN(c5ccc(C6CCC(=O)NC6=O)cn5)CC4)CC3)cc21
InChIInChI=1S/C39H44BrF2N9O5/c1-49-22-45-36-31(49)19-28(35(34(36)42)46-30-5-3-26(40)18-29(30)41)39(55)48-56-17-12-43-37(53)24-10-13-50(14-11-24)21-23-8-15-51(16-9-23)32-6-2-25(20-44-32)27-4-7-33(52)47-38(27)54/h2-3,5-6,18-20,22-24,27,46H,4,7-17,21H2,1H3,(H,43,53)(H,48,55)(H,47,52,54)
InChIKeyXWJKCASOZDFLAJ-UHFFFAOYSA-N
MW836.74 g/mol
LogP4.68
Rot. Bonds12

About 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

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 (PubChem CID 166112836) has the molecular formula C39H44BrF2N9O5 and a molecular weight of 836.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID166112836
Molecular FormulaC39H44BrF2N9O5
Molecular Weight836.74 g/mol
Exact Mass835.26
IUPAC Name6-(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
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCNC(=O)C3CCN(CC4CCN(c5ccc(C6CCC(=O)NC6=O)cn5)CC4)CC3)cc21
InChIInChI=1S/C39H44BrF2N9O5/c1-49-22-45-36-31(49)19-28(35(34(36)42)46-30-5-3-26(40)18-29(30)41)39(55)48-56-17-12-43-37(53)24-10-13-50(14-11-24)21-23-8-15-51(16-9-23)32-6-2-25(20-44-32)27-4-7-33(52)47-38(27)54/h2-3,5-6,18-20,22-24,27,46H,4,7-17,21H2,1H3,(H,43,53)(H,48,55)(H,47,52,54)
InChIKeyXWJKCASOZDFLAJ-UHFFFAOYSA-N
XLogP4.68
TPSA162.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.74
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[6-[4-[[4-[4-(6-amino-3-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112693
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
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
3-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112962
1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-N-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethyl]piperidine-4-carboxamide
CID 168752329
tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
CID 171774165
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
CID 58781116
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 162264932
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
3-[6-(azetidin-1-yl)-3-pyridinyl]piperidine-2,6-dione
CID 166113376

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCNC(=O)C3CCN(CC4CCN(c5ccc(C6CCC(=O)NC6=O)cn5)CC4)CC3)cc21.
What is the InChIKey of 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?
The InChIKey is XWJKCASOZDFLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44BrF2N9O5/c1-49-22-45-36-31(49)19-28(35(34(36)42)46-30-5-3-26(40)18-29(30)41)39(55)48-56-17-12-43-37(53)24-10-13-50(14-11-24)21-23-8-15-51(16-9-23)32-6-2-25(20-44-32)27-4-7-33(52)47-38(27)54/h2-3,5-6,18-20,22-24,27,46H,4,7-17,21H2,1H3,(H,43,53)(H,48,55)(H,47,52,54).
What are the key properties of 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?
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 has a molecular weight of 836.74 g/mol, XLogP of 4.68, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166112836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).