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

C26H20F2N4O4S — CID 134185874

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccsc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H20F2N4O4S/c27-19-5-3-15(10-20(19)28)12-32-8-1-2-18(25(32)34)24(33)29-23(16-7-9-37-14-16)13-36-17-4-6-21-22(11-17)31-26(35)30-21/h1-11,14,23H,12-13H2,(H,29,33)(H2,30,31,35)/t23-/m0/s1
InChIKeyBKLXUIUONMZCLR-QHCPKHFHSA-N
MW522.53 g/mol
LogP3.96
Rot. Bonds8

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide (PubChem CID 134185874) has the molecular formula C26H20F2N4O4S and a molecular weight of 522.53 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide
PubChem CID134185874
Molecular FormulaC26H20F2N4O4S
Molecular Weight522.53 g/mol
Exact Mass522.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccsc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H20F2N4O4S/c27-19-5-3-15(10-20(19)28)12-32-8-1-2-18(25(32)34)24(33)29-23(16-7-9-37-14-16)13-36-17-4-6-21-22(11-17)31-26(35)30-21/h1-11,14,23H,12-13H2,(H,29,33)(H2,30,31,35)/t23-/m0/s1
InChIKeyBKLXUIUONMZCLR-QHCPKHFHSA-N
XLogP3.96
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide (CID 134185874) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide is O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccsc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide?
The InChIKey is BKLXUIUONMZCLR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20F2N4O4S/c27-19-5-3-15(10-20(19)28)12-32-8-1-2-18(25(32)34)24(33)29-23(16-7-9-37-14-16)13-36-17-4-6-21-22(11-17)31-26(35)30-21/h1-11,14,23H,12-13H2,(H,29,33)(H2,30,31,35)/t23-/m0/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-3-ylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 134185874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).