N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

C33H38FN5O3 — CID 162366878

IUPACN-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCCOc1ncc(-c2cccc(C(NC(=O)C34CC(C3)C4)C34CCC(c5noc(C6(C)CC6)n5)(CC3)CC4F)c2)cn1
InChIInChI=1S/C33H38FN5O3/c1-3-41-29-35-18-23(19-36-29)21-5-4-6-22(13-21)25(37-27(40)32-14-20(15-32)16-32)33-11-9-31(10-12-33,17-24(33)34)26-38-28(42-39-26)30(2)7-8-30/h4-6,13,18-20,24-25H,3,7-12,14-17H2,1-2H3,(H,37,40)
InChIKeySAAKDLGZEPZIBU-UHFFFAOYSA-N
MW571.70 g/mol
LogP6.17
Rot. Bonds9

About N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 162366878) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID162366878
Molecular FormulaC33H38FN5O3
Molecular Weight571.70 g/mol
Exact Mass571.30
IUPAC NameN-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESCCOc1ncc(-c2cccc(C(NC(=O)C34CC(C3)C4)C34CCC(c5noc(C6(C)CC6)n5)(CC3)CC4F)c2)cn1
InChIInChI=1S/C33H38FN5O3/c1-3-41-29-35-18-23(19-36-29)21-5-4-6-22(13-21)25(37-27(40)32-14-20(15-32)16-32)33-11-9-31(10-12-33,17-24(33)34)26-38-28(42-39-26)30(2)7-8-30/h4-6,13,18-20,24-25H,3,7-12,14-17H2,1-2H3,(H,37,40)
InChIKeySAAKDLGZEPZIBU-UHFFFAOYSA-N
XLogP6.17
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 162366878) is N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is CCOc1ncc(-c2cccc(C(NC(=O)C34CC(C3)C4)C34CCC(c5noc(C6(C)CC6)n5)(CC3)CC4F)c2)cn1.
What is the InChIKey of N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is SAAKDLGZEPZIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-3-41-29-35-18-23(19-36-29)21-5-4-6-22(13-21)25(37-27(40)32-14-20(15-32)16-32)33-11-9-31(10-12-33,17-24(33)34)26-38-28(42-39-26)30(2)7-8-30/h4-6,13,18-20,24-25H,3,7-12,14-17H2,1-2H3,(H,37,40).
What are the key properties of N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?
N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxypyrimidin-5-yl)phenyl]-[2-fluoro-4-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 162366878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).