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

C19H22FN5O3 — CID 75410804

IUPACmethyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4cnn(C)c4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C19H22FN5O3/c1-24-7-12(6-21-24)8-25-9-14(20)17(10-25)28-11-18-22-15-4-3-13(19(26)27-2)5-16(15)23-18/h3-7,14,17H,8-11H2,1-2H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyYNEGOLUDCPWPHL-PBHICJAKSA-N
MW387.42 g/mol
LogP1.82
Rot. Bonds6

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

methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 75410804) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
PubChem CID75410804
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Namemethyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4cnn(C)c4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C19H22FN5O3/c1-24-7-12(6-21-24)8-25-9-14(20)17(10-25)28-11-18-22-15-4-3-13(19(26)27-2)5-16(15)23-18/h3-7,14,17H,8-11H2,1-2H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyYNEGOLUDCPWPHL-PBHICJAKSA-N
XLogP1.82
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710525
ethyl 2-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710526
methyl 5-[(2-ethylpyrazol-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 70866036
methyl 2-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-fluoropyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
CID 75410783
methyl 2-[[(3S,4R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
CID 75410793
methyl 2-[[(3S,4R)-4-fluoro-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
CID 75410799
benzyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
CID 122189087
benzyl 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
CID 122189097
benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
CID 122189107
ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate
CID 4915228
2-(4-carboxy-pyrazol-1-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44479067
2-pyrrolidin-1-ylethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
CID 15723777

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (CID 75410804) is methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4cnn(C)c4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is YNEGOLUDCPWPHL-PBHICJAKSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-24-7-12(6-21-24)8-25-9-14(20)17(10-25)28-11-18-22-15-4-3-13(19(26)27-2)5-16(15)23-18/h3-7,14,17H,8-11H2,1-2H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 75410804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).