3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C33H33F3N10O4 — CID 171803706

IUPAC3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5nccnc5NC(=O)/C=C/CN5CCOCC5)[nH]c34)cc2C(F)(F)F)n1
InChIInChI=1S/C33H33F3N10O4/c1-32(2,3)31-44-30(50-45-31)29(48)40-18-20-7-6-19(17-22(20)33(34,35)36)21-8-9-38-26-24(21)42-28(43-26)25-27(39-11-10-37-25)41-23(47)5-4-12-46-13-15-49-16-14-46/h4-11,17H,12-16,18H2,1-3H3,(H,40,48)(H,38,42,43)(H,39,41,47)/b5-4+
InChIKeyXRFJGNPYHGQMET-SNAWJCMRSA-N
MW690.69 g/mol
LogP4.54
Rot. Bonds9

About 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803706) has the molecular formula C33H33F3N10O4 and a molecular weight of 690.69 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID171803706
Molecular FormulaC33H33F3N10O4
Molecular Weight690.69 g/mol
Exact Mass690.26
IUPAC Name3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5nccnc5NC(=O)/C=C/CN5CCOCC5)[nH]c34)cc2C(F)(F)F)n1
InChIInChI=1S/C33H33F3N10O4/c1-32(2,3)31-44-30(50-45-31)29(48)40-18-20-7-6-19(17-22(20)33(34,35)36)21-8-9-38-26-24(21)42-28(43-26)25-27(39-11-10-37-25)41-23(47)5-4-12-46-13-15-49-16-14-46/h4-11,17H,12-16,18H2,1-3H3,(H,40,48)(H,38,42,43)(H,39,41,47)/b5-4+
InChIKeyXRFJGNPYHGQMET-SNAWJCMRSA-N
XLogP4.54
TPSA176.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.69
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803706) is 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5nccnc5NC(=O)/C=C/CN5CCOCC5)[nH]c34)cc2C(F)(F)F)n1.
What is the InChIKey of 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XRFJGNPYHGQMET-SNAWJCMRSA-N. The full InChI is InChI=1S/C33H33F3N10O4/c1-32(2,3)31-44-30(50-45-31)29(48)40-18-20-7-6-19(17-22(20)33(34,35)36)21-8-9-38-26-24(21)42-28(43-26)25-27(39-11-10-37-25)41-23(47)5-4-12-46-13-15-49-16-14-46/h4-11,17H,12-16,18H2,1-3H3,(H,40,48)(H,38,42,43)(H,39,41,47)/b5-4+.
What are the key properties of 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 690.69 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).