methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

C20H19FN4O4 — CID 75410523

IUPACmethyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(C(=O)c4cccnc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C20H19FN4O4/c1-28-20(27)12-4-5-15-16(7-12)24-18(23-15)11-29-17-10-25(9-14(17)21)19(26)13-3-2-6-22-8-13/h2-8,14,17H,9-11H2,1H3,(H,23,24)/t14-,17+/m1/s1
InChIKeyXCGZRYQRRSHFBI-PBHICJAKSA-N
MW398.39 g/mol
LogP2.12
Rot. Bonds5

About methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 75410523) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
PubChem CID75410523
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Namemethyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(C(=O)c4cccnc4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C20H19FN4O4/c1-28-20(27)12-4-5-15-16(7-12)24-18(23-15)11-29-17-10-25(9-14(17)21)19(26)13-3-2-6-22-8-13/h2-8,14,17H,9-11H2,1H3,(H,23,24)/t14-,17+/m1/s1
InChIKeyXCGZRYQRRSHFBI-PBHICJAKSA-N
XLogP2.12
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[[4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 162798056
[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-phenylmethanone
CID 162954746
[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-phenylmethanone
CID 75410436
4-[[3-fluoro-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]benzoic acid
CID 162798851
2-[(1-benzoyl-4-fluoropyrrolidin-3-yl)oxymethyl]-3H-benzimidazole-5-carbonitrile
CID 162802368
[(3S,4R)-3-(1H-benzimidazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 75410441
methyl 2-[2-[3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]-2-oxoethoxy]acetate
CID 162852967
N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 75410644
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
[(3S,4R)-3-(1,3-benzoxazol-2-ylmethoxy)-4-fluoropyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 75410416
S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate
CID 86242952
methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 110803344

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (CID 75410523) is methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CO[C@H]3CN(C(=O)c4cccnc4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is XCGZRYQRRSHFBI-PBHICJAKSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-28-20(27)12-4-5-15-16(7-12)24-18(23-15)11-29-17-10-25(9-14(17)21)19(26)13-3-2-6-22-8-13/h2-8,14,17H,9-11H2,1H3,(H,23,24)/t14-,17+/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 75410523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).