methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate

C48H42N10O8 — CID 159766744

IUPACmethyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.COC(=O)[C@H]1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/2C24H21N5O4/c2*1-32-24(31)16-10-13-29(14-16)22-23(26-12-11-25-22)33-17-8-6-15(7-9-17)20(30)21-27-18-4-2-3-5-19(18)28-21/h2*2-9,11-12,16H,10,13-14H2,1H3,(H,27,28)/t2*16-/m10/s1
InChIKeyNFPGKKQHCGNQNT-RRHAQCGESA-N
MW886.93 g/mol
LogP6.75
Rot. Bonds12

About methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate

methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 159766744) has the molecular formula C48H42N10O8 and a molecular weight of 886.93 g/mol. Its IUPAC name is methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate
PubChem CID159766744
Molecular FormulaC48H42N10O8
Molecular Weight886.93 g/mol
Exact Mass886.32
IUPAC Namemethyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.COC(=O)[C@H]1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/2C24H21N5O4/c2*1-32-24(31)16-10-13-29(14-16)22-23(26-12-11-25-22)33-17-8-6-15(7-9-17)20(30)21-27-18-4-2-3-5-19(18)28-21/h2*2-9,11-12,16H,10,13-14H2,1H3,(H,27,28)/t2*16-/m10/s1
InChIKeyNFPGKKQHCGNQNT-RRHAQCGESA-N
XLogP6.75
TPSA220.60 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.93
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

Amg 579
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4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
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1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
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(1H-benzo[d]imidazol-2-yl)(4-(3-(tetrahydro-2H-pyran-4-yl)pyrazin-2-yloxy)phenyl)methanone
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(1H-benzo[d]imidazol-2-yl)(4-(3-(2-(trifluoromethyl)pyridin-4-yl)pyrazin-2-yloxy)phenyl)methanone
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1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
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1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
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1H-benzimidazol-2-yl-[4-[3-(4-hydroxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208072
1H-benzimidazol-2-yl-[4-[3-(4-methoxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208073
1H-benzimidazol-2-yl-[4-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208209
1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate (CID 159766744) is methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.COC(=O)[C@H]1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is NFPGKKQHCGNQNT-RRHAQCGESA-N. The full InChI is InChI=1S/2C24H21N5O4/c2*1-32-24(31)16-10-13-29(14-16)22-23(26-12-11-25-22)33-17-8-6-15(7-9-17)20(30)21-27-18-4-2-3-5-19(18)28-21/h2*2-9,11-12,16H,10,13-14H2,1H3,(H,27,28)/t2*16-/m10/s1.
What are the key properties of methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate?
methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 886.93 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate;methyl (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 159766744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).