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

C33H37N7O5 — CID 145061609

IUPAC5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane
SMILESCC.CC(C)(C)c1nc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)c2CO)no1
InChIInChI=1S/C31H31N7O5.C2H6/c1-31(2,3)30-36-27(37-43-30)28(40)33-23-6-4-5-20(22(23)17-39)21-11-12-32-26-24(21)34-25(35-26)18-7-9-19(10-8-18)29(41)38-13-15-42-16-14-38;1-2/h4-12,39H,13-17H2,1-3H3,(H,33,40)(H,32,34,35);1-2H3
InChIKeyHINQVKVCRNCDSM-UHFFFAOYSA-N
MW611.70 g/mol
LogP5.22
Rot. Bonds6

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

5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane (PubChem CID 145061609) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane.

Molecular Properties

Compound Name5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane
PubChem CID145061609
Molecular FormulaC33H37N7O5
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Name5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane
SMILESCC.CC(C)(C)c1nc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)c2CO)no1
InChIInChI=1S/C31H31N7O5.C2H6/c1-31(2,3)30-36-27(37-43-30)28(40)33-23-6-4-5-20(22(23)17-39)21-11-12-32-26-24(21)34-25(35-26)18-7-9-19(10-8-18)29(41)38-13-15-42-16-14-38;1-2/h4-12,39H,13-17H2,1-3H3,(H,33,40)(H,32,34,35);1-2H3
InChIKeyHINQVKVCRNCDSM-UHFFFAOYSA-N
XLogP5.22
TPSA159.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
CID 121249908
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[2-[1-(morpholine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]isoquinolin-1-one
CID 137651114
4-[7-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylbenzamide
CID 137662233
2-[2-(Hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596651
5-tert-butyl-N-(3-[2-[4-(4,4-difluoropiperidin-1-yl)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl)-1,2,4-oxadiazole-3-carboxamide
CID 121249796
US11098041, Example 76
CID 121249854
US11098041, Example 68
CID 121264921
US10793575, Example 25
CID 139529621
2-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanol
CID 155542495
5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90269528
US11098041, Example 7
CID 121249685
US11098041, Example 96
CID 121249688

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane?
The IUPAC name of 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane (CID 145061609) is 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane.
What is the SMILES notation for 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane?
The canonical SMILES for 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane is CC.CC(C)(C)c1nc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)c2CO)no1.
What is the InChIKey of 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane?
The InChIKey is HINQVKVCRNCDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O5.C2H6/c1-31(2,3)30-36-27(37-43-30)28(40)33-23-6-4-5-20(22(23)17-39)21-11-12-32-26-24(21)34-25(35-26)18-7-9-19(10-8-18)29(41)38-13-15-42-16-14-38;1-2/h4-12,39H,13-17H2,1-3H3,(H,33,40)(H,32,34,35);1-2H3.
What are the key properties of 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane?
5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane has a molecular weight of 611.70 g/mol, XLogP of 5.22, 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-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide;ethane is sourced from PubChem (CID 145061609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).