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

C34H34F3N9O4 — CID 171803330

IUPAC3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-2-pyridinyl]-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(-c5ncccc5NC(=O)/C=C/CN5CCOCC5)[nH]c34)cc2C(F)(F)F)n1
InChIInChI=1S/C34H34F3N9O4/c1-33(2,3)32-44-31(50-45-32)30(48)40-19-21-9-8-20(18-23(21)34(35,36)37)22-10-12-39-28-26(22)42-29(43-28)27-24(6-4-11-38-27)41-25(47)7-5-13-46-14-16-49-17-15-46/h4-12,18H,13-17,19H2,1-3H3,(H,40,48)(H,41,47)(H,39,42,43)/b7-5+
InChIKeyBCHRITCWOCJZKH-FNORWQNLSA-N
MW689.70 g/mol
LogP5.14
Rot. Bonds9

About 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-2-pyridinyl]-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]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803330) has the molecular formula C34H34F3N9O4 and a molecular weight of 689.70 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-2-pyridinyl]-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]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID171803330
Molecular FormulaC34H34F3N9O4
Molecular Weight689.70 g/mol
Exact Mass689.27
IUPAC Name3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-2-pyridinyl]-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(-c5ncccc5NC(=O)/C=C/CN5CCOCC5)[nH]c34)cc2C(F)(F)F)n1
InChIInChI=1S/C34H34F3N9O4/c1-33(2,3)32-44-31(50-45-32)30(48)40-19-21-9-8-20(18-23(21)34(35,36)37)22-10-12-39-28-26(22)42-29(43-28)27-24(6-4-11-38-27)41-25(47)7-5-13-46-14-16-49-17-15-46/h4-12,18H,13-17,19H2,1-3H3,(H,40,48)(H,41,47)(H,39,42,43)/b7-5+
InChIKeyBCHRITCWOCJZKH-FNORWQNLSA-N
XLogP5.14
TPSA164.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.70
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-2-pyridinyl]-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]-2-pyridinyl]-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]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803330) is 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-2-pyridinyl]-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]-2-pyridinyl]-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]-2-pyridinyl]-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(-c5ncccc5NC(=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]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is BCHRITCWOCJZKH-FNORWQNLSA-N. The full InChI is InChI=1S/C34H34F3N9O4/c1-33(2,3)32-44-31(50-45-32)30(48)40-19-21-9-8-20(18-23(21)34(35,36)37)22-10-12-39-28-26(22)42-29(43-28)27-24(6-4-11-38-27)41-25(47)7-5-13-46-14-16-49-17-15-46/h4-12,18H,13-17,19H2,1-3H3,(H,40,48)(H,41,47)(H,39,42,43)/b7-5+.
What are the key properties of 3-tert-butyl-N-[[4-[2-[3-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-2-pyridinyl]-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]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 689.70 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).