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

C35H37FN6O2 — CID 171474228

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide
SMILESO=C(CC12CC(F)(C1)C2)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnn(-c3cccnc3)c2)c1
InChIInChI=1S/C35H37FN6O2/c36-35-20-33(21-35,22-35)16-29(43)41(27-4-1-3-25(15-27)26-17-38-42(19-26)28-5-2-14-37-18-28)23-32-8-11-34(12-9-32,13-10-32)31-39-30(40-44-31)24-6-7-24/h1-5,14-15,17-19,24H,6-13,16,20-23H2
InChIKeyDJPVTFVLMRLKBZ-UHFFFAOYSA-N
MW592.72 g/mol
LogP7.10
Rot. Bonds9

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

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide (PubChem CID 171474228) has the molecular formula C35H37FN6O2 and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide
PubChem CID171474228
Molecular FormulaC35H37FN6O2
Molecular Weight592.72 g/mol
Exact Mass592.30
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide
SMILESO=C(CC12CC(F)(C1)C2)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnn(-c3cccnc3)c2)c1
InChIInChI=1S/C35H37FN6O2/c36-35-20-33(21-35,22-35)16-29(43)41(27-4-1-3-25(15-27)26-17-38-42(19-26)28-5-2-14-37-18-28)23-32-8-11-34(12-9-32,13-10-32)31-39-30(40-44-31)24-6-7-24/h1-5,14-15,17-19,24H,6-13,16,20-23H2
InChIKeyDJPVTFVLMRLKBZ-UHFFFAOYSA-N
XLogP7.10
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide (CID 171474228) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide is O=C(CC12CC(F)(C1)C2)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2cnn(-c3cccnc3)c2)c1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide?
The InChIKey is DJPVTFVLMRLKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O2/c36-35-20-33(21-35,22-35)16-29(43)41(27-4-1-3-25(15-27)26-17-38-42(19-26)28-5-2-14-37-18-28)23-32-8-11-34(12-9-32,13-10-32)31-39-30(40-44-31)24-6-7-24/h1-5,14-15,17-19,24H,6-13,16,20-23H2.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide has a molecular weight of 592.72 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1-pyridin-3-ylpyrazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 171474228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).