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

C29H25ClFN7O3 — CID 171803507

IUPAC3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC=CC(=O)Nc1c(Cl)cccc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1
InChIInChI=1S/C29H25ClFN7O3/c1-5-21(39)34-22-18(7-6-8-19(22)30)24-35-23-17(11-12-32-25(23)36-24)15-9-10-16(20(31)13-15)14-33-26(40)27-37-28(38-41-27)29(2,3)4/h5-13H,1,14H2,2-4H3,(H,33,40)(H,34,39)(H,32,35,36)
InChIKeyBOKHKOCQDRQGLL-UHFFFAOYSA-N
MW574.02 g/mol
LogP5.82
Rot. Bonds7

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

3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803507) has the molecular formula C29H25ClFN7O3 and a molecular weight of 574.02 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID171803507
Molecular FormulaC29H25ClFN7O3
Molecular Weight574.02 g/mol
Exact Mass573.17
IUPAC Name3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC=CC(=O)Nc1c(Cl)cccc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1
InChIInChI=1S/C29H25ClFN7O3/c1-5-21(39)34-22-18(7-6-8-19(22)30)24-35-23-17(11-12-32-25(23)36-24)15-9-10-16(20(31)13-15)14-33-26(40)27-37-28(38-41-27)29(2,3)4/h5-13H,1,14H2,2-4H3,(H,33,40)(H,34,39)(H,32,35,36)
InChIKeyBOKHKOCQDRQGLL-UHFFFAOYSA-N
XLogP5.82
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.02
LogP ≤ 55.82
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-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803507) is 3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=CC(=O)Nc1c(Cl)cccc1-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-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is BOKHKOCQDRQGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN7O3/c1-5-21(39)34-22-18(7-6-8-19(22)30)24-35-23-17(11-12-32-25(23)36-24)15-9-10-16(20(31)13-15)14-33-26(40)27-37-28(38-41-27)29(2,3)4/h5-13H,1,14H2,2-4H3,(H,33,40)(H,34,39)(H,32,35,36).
What are the key properties of 3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 574.02 g/mol, XLogP of 5.82, 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-[[4-[2-[3-chloro-2-(prop-2-enoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).