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

C33H35F3N10O4 — CID 171803386

IUPAC3-tert-butyl-N-[[4-[2-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(C(F)(F)F)c4)c3[nH]2)c(NC(=O)/C=C/CN2CCOCC2)n1
InChIInChI=1S/C33H35F3N10O4/c1-32(2,3)31-42-30(50-44-31)29(48)38-17-20-8-7-19(16-23(20)33(34,35)36)21-9-10-37-28-25(21)40-26(41-28)22-18-45(4)43-27(22)39-24(47)6-5-11-46-12-14-49-15-13-46/h5-10,16,18H,11-15,17H2,1-4H3,(H,38,48)(H,37,40,41)(H,39,43,47)/b6-5+
InChIKeyLFJDDSFXBUAFRG-AATRIKPKSA-N
MW692.70 g/mol
LogP4.48
Rot. Bonds9

About 3-tert-butyl-N-[[4-[2-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-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-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803386) has the molecular formula C33H35F3N10O4 and a molecular weight of 692.70 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-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-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID171803386
Molecular FormulaC33H35F3N10O4
Molecular Weight692.70 g/mol
Exact Mass692.28
IUPAC Name3-tert-butyl-N-[[4-[2-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(C(F)(F)F)c4)c3[nH]2)c(NC(=O)/C=C/CN2CCOCC2)n1
InChIInChI=1S/C33H35F3N10O4/c1-32(2,3)31-42-30(50-44-31)29(48)38-17-20-8-7-19(16-23(20)33(34,35)36)21-9-10-37-28-25(21)40-26(41-28)22-18-45(4)43-27(22)39-24(47)6-5-11-46-12-14-49-15-13-46/h5-10,16,18H,11-15,17H2,1-4H3,(H,38,48)(H,37,40,41)(H,39,43,47)/b6-5+
InChIKeyLFJDDSFXBUAFRG-AATRIKPKSA-N
XLogP4.48
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.70
LogP ≤ 54.48
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-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-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-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-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-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803386) is 3-tert-butyl-N-[[4-[2-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-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-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-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-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(C(F)(F)F)c4)c3[nH]2)c(NC(=O)/C=C/CN2CCOCC2)n1.
What is the InChIKey of 3-tert-butyl-N-[[4-[2-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LFJDDSFXBUAFRG-AATRIKPKSA-N. The full InChI is InChI=1S/C33H35F3N10O4/c1-32(2,3)31-42-30(50-44-31)29(48)38-17-20-8-7-19(16-23(20)33(34,35)36)21-9-10-37-28-25(21)40-26(41-28)22-18-45(4)43-27(22)39-24(47)6-5-11-46-12-14-49-15-13-46/h5-10,16,18H,11-15,17H2,1-4H3,(H,38,48)(H,37,40,41)(H,39,43,47)/b6-5+.
What are the key properties of 3-tert-butyl-N-[[4-[2-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-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-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 692.70 g/mol, XLogP of 4.48, 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-[1-methyl-3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).