5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide

C31H31F2N7O3 — CID 121249796

IUPAC5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(N6CCC(F)(F)CC6)cc5)[nH]c34)c2CO)no1
InChIInChI=1S/C31H31F2N7O3/c1-30(2,3)29-38-27(39-43-29)28(42)35-23-6-4-5-20(22(23)17-41)21-11-14-34-26-24(21)36-25(37-26)18-7-9-19(10-8-18)40-15-12-31(32,33)13-16-40/h4-11,14,41H,12-13,15-17H2,1-3H3,(H,35,42)(H,34,36,37)
InChIKeyBAWYAMGBXFPWIX-UHFFFAOYSA-N
MW587.63 g/mol
LogP5.95
Rot. Bonds6

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

5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 121249796) has the molecular formula C31H31F2N7O3 and a molecular weight of 587.63 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID121249796
Molecular FormulaC31H31F2N7O3
Molecular Weight587.63 g/mol
Exact Mass587.25
IUPAC Name5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(N6CCC(F)(F)CC6)cc5)[nH]c34)c2CO)no1
InChIInChI=1S/C31H31F2N7O3/c1-30(2,3)29-38-27(39-43-29)28(42)35-23-6-4-5-20(22(23)17-41)21-11-14-34-26-24(21)36-25(37-26)18-7-9-19(10-8-18)40-15-12-31(32,33)13-16-40/h4-11,14,41H,12-13,15-17H2,1-3H3,(H,35,42)(H,34,36,37)
InChIKeyBAWYAMGBXFPWIX-UHFFFAOYSA-N
XLogP5.95
TPSA133.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide (CID 121249796) is 5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide is CC(C)(C)c1nc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(N6CCC(F)(F)CC6)cc5)[nH]c34)c2CO)no1.
What is the InChIKey of 5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BAWYAMGBXFPWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O3/c1-30(2,3)29-38-27(39-43-29)28(42)35-23-6-4-5-20(22(23)17-41)21-11-14-34-26-24(21)36-25(37-26)18-7-9-19(10-8-18)40-15-12-31(32,33)13-16-40/h4-11,14,41H,12-13,15-17H2,1-3H3,(H,35,42)(H,34,36,37).
What are the key properties of 5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 587.63 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 121249796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).