N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide

C34H40FN5O2 — CID 171474416

IUPACN-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
SMILESCC(C)c1noc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cccc(-c5cnc(C6CC6)nc5)c4)(CC2)CC3)n1
InChIInChI=1S/C34H40FN5O2/c1-22(2)28-38-30(42-39-28)33-11-8-31(9-12-33,10-13-33)21-40(27(41)15-32-18-34(35,19-32)20-32)26-5-3-4-24(14-26)25-16-36-29(37-17-25)23-6-7-23/h3-5,14,16-17,22-23H,6-13,15,18-21H2,1-2H3
InChIKeyBBZUMJOGGKOECE-UHFFFAOYSA-N
MW569.73 g/mol
LogP7.43
Rot. Bonds9

About N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide

N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide (PubChem CID 171474416) has the molecular formula C34H40FN5O2 and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
PubChem CID171474416
Molecular FormulaC34H40FN5O2
Molecular Weight569.73 g/mol
Exact Mass569.32
IUPAC NameN-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
SMILESCC(C)c1noc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cccc(-c5cnc(C6CC6)nc5)c4)(CC2)CC3)n1
InChIInChI=1S/C34H40FN5O2/c1-22(2)28-38-30(42-39-28)33-11-8-31(9-12-33,10-13-33)21-40(27(41)15-32-18-34(35,19-32)20-32)26-5-3-4-24(14-26)25-16-36-29(37-17-25)23-6-7-23/h3-5,14,16-17,22-23H,6-13,15,18-21H2,1-2H3
InChIKeyBBZUMJOGGKOECE-UHFFFAOYSA-N
XLogP7.43
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?
The IUPAC name of N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide (CID 171474416) is N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide.
What is the SMILES notation for N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?
The canonical SMILES for N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide is CC(C)c1noc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cccc(-c5cnc(C6CC6)nc5)c4)(CC2)CC3)n1.
What is the InChIKey of N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?
The InChIKey is BBZUMJOGGKOECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O2/c1-22(2)28-38-30(42-39-28)33-11-8-31(9-12-33,10-13-33)21-40(27(41)15-32-18-34(35,19-32)20-32)26-5-3-4-24(14-26)25-16-36-29(37-17-25)23-6-7-23/h3-5,14,16-17,22-23H,6-13,15,18-21H2,1-2H3.
What are the key properties of N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?
N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide has a molecular weight of 569.73 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide is sourced from PubChem (CID 171474416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).