N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide

C33H41FN6O2 — CID 171474092

IUPACN-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1cnc(-c2ccnc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)nc1
InChIInChI=1S/C33H41FN6O2/c1-5-22-16-36-26(37-17-22)23-6-13-35-24(14-23)40(25(41)15-31-18-33(34,19-31)20-31)21-30-7-10-32(11-8-30,12-9-30)27-38-28(42-39-27)29(2,3)4/h6,13-14,16-17H,5,7-12,15,18-21H2,1-4H3
InChIKeyLEFDHSOMXDKMGF-UHFFFAOYSA-N
MW572.73 g/mol
LogP6.69
Rot. Bonds8

About N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 171474092) has the molecular formula C33H41FN6O2 and a molecular weight of 572.73 g/mol. Its IUPAC name is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

Compound NameN-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
PubChem CID171474092
Molecular FormulaC33H41FN6O2
Molecular Weight572.73 g/mol
Exact Mass572.33
IUPAC NameN-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1cnc(-c2ccnc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)nc1
InChIInChI=1S/C33H41FN6O2/c1-5-22-16-36-26(37-17-22)23-6-13-35-24(14-23)40(25(41)15-31-18-33(34,19-31)20-31)21-30-7-10-32(11-8-30,12-9-30)27-38-28(42-39-27)29(2,3)4/h6,13-14,16-17H,5,7-12,15,18-21H2,1-4H3
InChIKeyLEFDHSOMXDKMGF-UHFFFAOYSA-N
XLogP6.69
TPSA97.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171473840
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(5-methoxypyrimidin-2-yl)phenyl]acetamide
CID 171474351
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 162265993
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethoxy)-2-pyridinyl]phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171473978
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-pyridinyl]acetamide
CID 171474121
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-hydroxy-2-methylpropoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 154684047
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474276
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 163883187
N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide
CID 171473836
N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 159353051
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474136
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]acetamide
CID 171474319

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?
The IUPAC name of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide (CID 171474092) is N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide.
What is the SMILES notation for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?
The canonical SMILES for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide is CCc1cnc(-c2ccnc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)nc1.
What is the InChIKey of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?
The InChIKey is LEFDHSOMXDKMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O2/c1-5-22-16-36-26(37-17-22)23-6-13-35-24(14-23)40(25(41)15-31-18-33(34,19-31)20-31)21-30-7-10-32(11-8-30,12-9-30)27-38-28(42-39-27)29(2,3)4/h6,13-14,16-17H,5,7-12,15,18-21H2,1-4H3.
What are the key properties of N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 572.73 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 171474092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).