5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

C24H17F3N6O3 — CID 136611414

IUPAC5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCc1cc(C(=O)NCc2noc(-c3c[nH]c4ncccc34)n2)c(=O)n(Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C24H17F3N6O3/c1-12-5-15(24(35)33(10-12)11-13-6-17(25)20(27)18(26)7-13)22(34)30-9-19-31-23(36-32-19)16-8-29-21-14(16)3-2-4-28-21/h2-8,10H,9,11H2,1H3,(H,28,29)(H,30,34)
InChIKeyTUCYXIFVLWNGEK-UHFFFAOYSA-N
MW494.43 g/mol
LogP3.48
Rot. Bonds6

About 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 136611414) has the molecular formula C24H17F3N6O3 and a molecular weight of 494.43 g/mol. Its IUPAC name is 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID136611414
Molecular FormulaC24H17F3N6O3
Molecular Weight494.43 g/mol
Exact Mass494.13
IUPAC Name5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCc1cc(C(=O)NCc2noc(-c3c[nH]c4ncccc34)n2)c(=O)n(Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C24H17F3N6O3/c1-12-5-15(24(35)33(10-12)11-13-6-17(25)20(27)18(26)7-13)22(34)30-9-19-31-23(36-32-19)16-8-29-21-14(16)3-2-4-28-21/h2-8,10H,9,11H2,1H3,(H,28,29)(H,30,34)
InChIKeyTUCYXIFVLWNGEK-UHFFFAOYSA-N
XLogP3.48
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 136611414) is 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is Cc1cc(C(=O)NCc2noc(-c3c[nH]c4ncccc34)n2)c(=O)n(Cc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is TUCYXIFVLWNGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O3/c1-12-5-15(24(35)33(10-12)11-13-6-17(25)20(27)18(26)7-13)22(34)30-9-19-31-23(36-32-19)16-8-29-21-14(16)3-2-4-28-21/h2-8,10H,9,11H2,1H3,(H,28,29)(H,30,34).
What are the key properties of 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 494.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 136611414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).