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

C26H20F2N4O4S — CID 59362709

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1cccs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H20F2N4O4S/c27-18-7-5-15(11-19(18)28)13-32-9-1-3-17(25(32)34)24(33)29-22(23-4-2-10-37-23)14-36-16-6-8-20-21(12-16)31-26(35)30-20/h1-12,22H,13-14H2,(H,29,33)(H2,30,31,35)/t22-/m0/s1
InChIKeyVKDHDFRDTDPWNJ-QFIPXVFZSA-N
MW522.53 g/mol
LogP3.96
Rot. Bonds8

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide (PubChem CID 59362709) 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-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide
PubChem CID59362709
Molecular FormulaC26H20F2N4O4S
Molecular Weight522.53 g/mol
Exact Mass522.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1cccs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H20F2N4O4S/c27-18-7-5-15(11-19(18)28)13-32-9-1-3-17(25(32)34)24(33)29-22(23-4-2-10-37-23)14-36-16-6-8-20-21(12-16)31-26(35)30-20/h1-12,22H,13-14H2,(H,29,33)(H2,30,31,35)/t22-/m0/s1
InChIKeyVKDHDFRDTDPWNJ-QFIPXVFZSA-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-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide (CID 59362709) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide is O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1cccs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide?
The InChIKey is VKDHDFRDTDPWNJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H20F2N4O4S/c27-18-7-5-15(11-19(18)28)13-32-9-1-3-17(25(32)34)24(33)29-22(23-4-2-10-37-23)14-36-16-6-8-20-21(12-16)31-26(35)30-20/h1-12,22H,13-14H2,(H,29,33)(H2,30,31,35)/t22-/m0/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-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-[(1S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-thiophen-2-ylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).