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

C27H20F3N5O4 — CID 59362739

IUPAC2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1cccnc1)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C27H20F3N5O4/c28-19-9-15(10-20(29)24(19)30)13-35-8-2-4-18(26(35)37)25(36)32-23(16-3-1-7-31-12-16)14-39-17-5-6-21-22(11-17)34-27(38)33-21/h1-12,23H,13-14H2,(H,32,36)(H2,33,34,38)/t23-/m0/s1
InChIKeyUXOPJCYOYZIMIR-QHCPKHFHSA-N
MW535.48 g/mol
LogP3.43
Rot. Bonds8

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

2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59362739) has the molecular formula C27H20F3N5O4 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID59362739
Molecular FormulaC27H20F3N5O4
Molecular Weight535.48 g/mol
Exact Mass535.15
IUPAC Name2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1cccnc1)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C27H20F3N5O4/c28-19-9-15(10-20(29)24(19)30)13-35-8-2-4-18(26(35)37)25(36)32-23(16-3-1-7-31-12-16)14-39-17-5-6-21-22(11-17)34-27(38)33-21/h1-12,23H,13-14H2,(H,32,36)(H2,33,34,38)/t23-/m0/s1
InChIKeyUXOPJCYOYZIMIR-QHCPKHFHSA-N
XLogP3.43
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 59362739) is 2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1cccnc1)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O.
What is the InChIKey of 2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is UXOPJCYOYZIMIR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H20F3N5O4/c28-19-9-15(10-20(29)24(19)30)13-35-8-2-4-18(26(35)37)25(36)32-23(16-3-1-7-31-12-16)14-39-17-5-6-21-22(11-17)34-27(38)33-21/h1-12,23H,13-14H2,(H,32,36)(H2,33,34,38)/t23-/m0/s1.
What are the key properties of 2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 535.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-pyridin-3-ylethyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).