methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

C18H24BrFN4O2 — CID 123530125

IUPACmethyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
SMILESCOC(=O)NC(CN1CCCC1c1nc2cc(Br)c(F)cc2[nH]1)C(C)C
InChIInChI=1S/C18H24BrFN4O2/c1-10(2)15(23-18(25)26-3)9-24-6-4-5-16(24)17-21-13-7-11(19)12(20)8-14(13)22-17/h7-8,10,15-16H,4-6,9H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyNRXQCJIMYPOWGE-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.98
Rot. Bonds5

About methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 123530125) has the molecular formula C18H24BrFN4O2 and a molecular weight of 427.32 g/mol. Its IUPAC name is methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
PubChem CID123530125
Molecular FormulaC18H24BrFN4O2
Molecular Weight427.32 g/mol
Exact Mass426.11
IUPAC Namemethyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
SMILESCOC(=O)NC(CN1CCCC1c1nc2cc(Br)c(F)cc2[nH]1)C(C)C
InChIInChI=1S/C18H24BrFN4O2/c1-10(2)15(23-18(25)26-3)9-24-6-4-5-16(24)17-21-13-7-11(19)12(20)8-14(13)22-17/h7-8,10,15-16H,4-6,9H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyNRXQCJIMYPOWGE-UHFFFAOYSA-N
XLogP3.98
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2R,3R)-1-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methoxybutan-2-yl]carbamate
CID 118084059
methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
CID 91005031
methyl N-[(2S)-1-[(2S)-2-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67313171
methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123917193
methyl N-[(2S)-1-[2-[6-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86576711
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3-(trifluoromethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58449642
methyl N-[(2S)-1-[(2S)-2-[6-[(2R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87502445
methyl N-[1-[2-[6-[2,5-difluoro-4-[2-[1-[2-(methoxymethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123357731
methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67313211
carbanide;iron(2+);bis(methyl N-[(2S)-1-[(2S)-2-(6-cyclopentyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate)
CID 162293907
tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate
CID 91021864
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58226545

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 123530125) is methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COC(=O)NC(CN1CCCC1c1nc2cc(Br)c(F)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?
The InChIKey is NRXQCJIMYPOWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFN4O2/c1-10(2)15(23-18(25)26-3)9-24-6-4-5-16(24)17-21-13-7-11(19)12(20)8-14(13)22-17/h7-8,10,15-16H,4-6,9H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?
methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 427.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123530125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).