4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide

C27H21F2N5O4 — CID 46234843

IUPAC4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1nccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H21F2N5O4/c28-19-8-6-16(12-20(19)29)14-34-11-10-30-24(26(34)36)25(35)31-23(17-4-2-1-3-5-17)15-38-18-7-9-21-22(13-18)33-27(37)32-21/h1-13,23H,14-15H2,(H,31,35)(H2,32,33,37)/t23-/m0/s1
InChIKeyWAQVKBHXQBPGRO-QHCPKHFHSA-N
MW517.49 g/mol
LogP3.29
Rot. Bonds8

About 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide

4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide (PubChem CID 46234843) has the molecular formula C27H21F2N5O4 and a molecular weight of 517.49 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide
PubChem CID46234843
Molecular FormulaC27H21F2N5O4
Molecular Weight517.49 g/mol
Exact Mass517.16
IUPAC Name4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide
SMILESO=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1nccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H21F2N5O4/c28-19-8-6-16(12-20(19)29)14-34-11-10-30-24(26(34)36)25(35)31-23(17-4-2-1-3-5-17)15-38-18-7-9-21-22(13-18)33-27(37)32-21/h1-13,23H,14-15H2,(H,31,35)(H2,32,33,37)/t23-/m0/s1
InChIKeyWAQVKBHXQBPGRO-QHCPKHFHSA-N
XLogP3.29
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide (CID 46234843) is 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide is O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1nccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide?
The InChIKey is WAQVKBHXQBPGRO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21F2N5O4/c28-19-8-6-16(12-20(19)29)14-34-11-10-30-24(26(34)36)25(35)31-23(17-4-2-1-3-5-17)15-38-18-7-9-21-22(13-18)33-27(37)32-21/h1-13,23H,14-15H2,(H,31,35)(H2,32,33,37)/t23-/m0/s1.
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide?
4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide has a molecular weight of 517.49 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 46234843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).