N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide

C34H35FN4O3 — CID 166977075

IUPACN-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide
SMILESC=C(F)CCC(=O)N(CC12CCC(c3ccc(C4(C#N)CC4)cc3)(CC1)OC2)c1cccc(-c2cnc(OC)nc2)c1
InChIInChI=1S/C34H35FN4O3/c1-24(35)6-11-30(40)39(29-5-3-4-25(18-29)26-19-37-31(41-2)38-20-26)22-32-12-16-34(17-13-32,42-23-32)28-9-7-27(8-10-28)33(21-36)14-15-33/h3-5,7-10,18-20H,1,6,11-17,22-23H2,2H3
InChIKeyHZAFYTMXGQIMRC-UHFFFAOYSA-N
MW566.68 g/mol
LogP6.79
Rot. Bonds10

About N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide

N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide (PubChem CID 166977075) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide.

Molecular Properties

Compound NameN-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide
PubChem CID166977075
Molecular FormulaC34H35FN4O3
Molecular Weight566.68 g/mol
Exact Mass566.27
IUPAC NameN-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide
SMILESC=C(F)CCC(=O)N(CC12CCC(c3ccc(C4(C#N)CC4)cc3)(CC1)OC2)c1cccc(-c2cnc(OC)nc2)c1
InChIInChI=1S/C34H35FN4O3/c1-24(35)6-11-30(40)39(29-5-3-4-25(18-29)26-19-37-31(41-2)38-20-26)22-32-12-16-34(17-13-32,42-23-32)28-9-7-27(8-10-28)33(21-36)14-15-33/h3-5,7-10,18-20H,1,6,11-17,22-23H2,2H3
InChIKeyHZAFYTMXGQIMRC-UHFFFAOYSA-N
XLogP6.79
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-fluoro-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]pent-4-enamide
CID 166977067
N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474348
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
CID 171474463
N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
CID 171473914
N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene
CID 154682836
3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060343
N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide
CID 155064172
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
2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171473870
N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene
CID 154682993
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide
CID 166977128
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide
CID 171474261

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide?
The IUPAC name of N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide (CID 166977075) is N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide.
What is the SMILES notation for N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide?
The canonical SMILES for N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide is C=C(F)CCC(=O)N(CC12CCC(c3ccc(C4(C#N)CC4)cc3)(CC1)OC2)c1cccc(-c2cnc(OC)nc2)c1.
What is the InChIKey of N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide?
The InChIKey is HZAFYTMXGQIMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3/c1-24(35)6-11-30(40)39(29-5-3-4-25(18-29)26-19-37-31(41-2)38-20-26)22-32-12-16-34(17-13-32,42-23-32)28-9-7-27(8-10-28)33(21-36)14-15-33/h3-5,7-10,18-20H,1,6,11-17,22-23H2,2H3.
What are the key properties of N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide?
N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide has a molecular weight of 566.68 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide is sourced from PubChem (CID 166977075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).