3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C29H26FN7O3 — CID 121249692

IUPAC3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1
InChIInChI=1S/C29H26FN7O3/c1-5-22(38)33-21-9-7-6-8-19(21)24-34-23-18(12-13-31-25(23)35-24)16-10-11-17(20(30)14-16)15-32-26(39)27-36-28(37-40-27)29(2,3)4/h5-14H,1,15H2,2-4H3,(H,32,39)(H,33,38)(H,31,34,35)
InChIKeyYZFPFCAQTYCOCR-UHFFFAOYSA-N
MW539.57 g/mol
LogP5.17
Rot. Bonds7

About 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 121249692) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID121249692
Molecular FormulaC29H26FN7O3
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1
InChIInChI=1S/C29H26FN7O3/c1-5-22(38)33-21-9-7-6-8-19(21)24-34-23-18(12-13-31-25(23)35-24)16-10-11-17(20(30)14-16)15-32-26(39)27-36-28(37-40-27)29(2,3)4/h5-14H,1,15H2,2-4H3,(H,32,39)(H,33,38)(H,31,34,35)
InChIKeyYZFPFCAQTYCOCR-UHFFFAOYSA-N
XLogP5.17
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 121249692) is 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=CC(=O)Nc1ccccc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1.
What is the InChIKey of 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YZFPFCAQTYCOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-5-22(38)33-21-9-7-6-8-19(21)24-34-23-18(12-13-31-25(23)35-24)16-10-11-17(20(30)14-16)15-32-26(39)27-36-28(37-40-27)29(2,3)4/h5-14H,1,15H2,2-4H3,(H,32,39)(H,33,38)(H,31,34,35).
What are the key properties of 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 539.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-fluoro-4-[2-[2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 121249692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).