5-tert-butyl-N-[3-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide

C32H35N7O4 — CID 121249921

IUPAC5-tert-butyl-N-[3-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3nc4nccc(-c5cccc(NC(=O)c6noc(C(C)(C)C)n6)c5CO)c4[nH]3)cc2)C[C@H](C)O1
InChIInChI=1S/C32H35N7O4/c1-18-15-39(16-19(2)42-18)21-11-9-20(10-12-21)27-35-26-23(13-14-33-28(26)36-27)22-7-6-8-25(24(22)17-40)34-30(41)29-37-31(43-38-29)32(3,4)5/h6-14,18-19,40H,15-17H2,1-5H3,(H,34,41)(H,33,35,36)/t18-,19+
InChIKeyFGYNFVQBUROCBO-KDURUIRLSA-N
MW581.68 g/mol
LogP5.33
Rot. Bonds6

About 5-tert-butyl-N-[3-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 121249921) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID121249921
Molecular FormulaC32H35N7O4
Molecular Weight581.68 g/mol
Exact Mass581.28
IUPAC Name5-tert-butyl-N-[3-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3nc4nccc(-c5cccc(NC(=O)c6noc(C(C)(C)C)n6)c5CO)c4[nH]3)cc2)C[C@H](C)O1
InChIInChI=1S/C32H35N7O4/c1-18-15-39(16-19(2)42-18)21-11-9-20(10-12-21)27-35-26-23(13-14-33-28(26)36-27)22-7-6-8-25(24(22)17-40)34-30(41)29-37-31(43-38-29)32(3,4)5/h6-14,18-19,40H,15-17H2,1-5H3,(H,34,41)(H,33,35,36)/t18-,19+
InChIKeyFGYNFVQBUROCBO-KDURUIRLSA-N
XLogP5.33
TPSA142.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide (CID 121249921) is 5-tert-butyl-N-[3-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide is C[C@@H]1CN(c2ccc(-c3nc4nccc(-c5cccc(NC(=O)c6noc(C(C)(C)C)n6)c5CO)c4[nH]3)cc2)C[C@H](C)O1.
What is the InChIKey of 5-tert-butyl-N-[3-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is FGYNFVQBUROCBO-KDURUIRLSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-18-15-39(16-19(2)42-18)21-11-9-20(10-12-21)27-35-26-23(13-14-33-28(26)36-27)22-7-6-8-25(24(22)17-40)34-30(41)29-37-31(43-38-29)32(3,4)5/h6-14,18-19,40H,15-17H2,1-5H3,(H,34,41)(H,33,35,36)/t18-,19+.
What are the key properties of 5-tert-butyl-N-[3-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 581.68 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 121249921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).