N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide

C39H31F2N9O4 — CID 142440304

IUPACN-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide
SMILESCC(Cc1ccc(NC(=O)c2ccccc2F)cc1-c1nnc(-c2cnccn2)o1)CC(N)c1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)o1
InChIInChI=1S/C39H31F2N9O4/c1-22(18-32(42)38-49-47-36(53-38)24-7-6-8-25(19-24)45-34(51)27-9-2-4-11-30(27)40)17-23-13-14-26(46-35(52)28-10-3-5-12-31(28)41)20-29(23)37-48-50-39(54-37)33-21-43-15-16-44-33/h2-16,19-22,32H,17-18,42H2,1H3,(H,45,51)(H,46,52)
InChIKeyRJKRPKZEEJVIKP-UHFFFAOYSA-N
MW727.73 g/mol
LogP7.30
Rot. Bonds12

About N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide

N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide (PubChem CID 142440304) has the molecular formula C39H31F2N9O4 and a molecular weight of 727.73 g/mol. Its IUPAC name is N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide
PubChem CID142440304
Molecular FormulaC39H31F2N9O4
Molecular Weight727.73 g/mol
Exact Mass727.25
IUPAC NameN-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide
SMILESCC(Cc1ccc(NC(=O)c2ccccc2F)cc1-c1nnc(-c2cnccn2)o1)CC(N)c1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)o1
InChIInChI=1S/C39H31F2N9O4/c1-22(18-32(42)38-49-47-36(53-38)24-7-6-8-25(19-24)45-34(51)27-9-2-4-11-30(27)40)17-23-13-14-26(46-35(52)28-10-3-5-12-31(28)41)20-29(23)37-48-50-39(54-37)33-21-43-15-16-44-33/h2-16,19-22,32H,17-18,42H2,1H3,(H,45,51)(H,46,52)
InChIKeyRJKRPKZEEJVIKP-UHFFFAOYSA-N
XLogP7.30
TPSA187.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.73
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide 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-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyrazine-2-carboxamide
CID 45784170
(3R)-3-ethenyl-3-[5-[3-[4-(trifluoromethyl)anilino]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-2-one
CID 168166699
2-(5-{5-methyl-1-[4-(propan-2-yl)phenyl]-1H-1,2,3-triazol-4-yl}-1,3,4-oxadiazol-2-yl)pyridine
CID 29134937
3-[2-{2-[(4-chlorobenzyl)amino]-2-oxoethyl}-1,5-dioxo-1,2-dihydro[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]-N-isopropylpropanamide
CID 46385188
N-[[(5S)-3-[3,5-difluoro-4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11539215
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
CID 44608773
5-[5-Methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 58070268
5-[6-[5-[2-Fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one
CID 58070291
1-(1-Fluoropropan-2-yl)-5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]pyridin-2-one
CID 58070407
(2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832581
(2S)-2-amino-N-[[3-[5-(5-quinolin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832585
1-phenyl-N-[2-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66685996

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide (CID 142440304) is N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide is CC(Cc1ccc(NC(=O)c2ccccc2F)cc1-c1nnc(-c2cnccn2)o1)CC(N)c1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)o1.
What is the InChIKey of N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide?
The InChIKey is RJKRPKZEEJVIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F2N9O4/c1-22(18-32(42)38-49-47-36(53-38)24-7-6-8-25(19-24)45-34(51)27-9-2-4-11-30(27)40)17-23-13-14-26(46-35(52)28-10-3-5-12-31(28)41)20-29(23)37-48-50-39(54-37)33-21-43-15-16-44-33/h2-16,19-22,32H,17-18,42H2,1H3,(H,45,51)(H,46,52).
What are the key properties of N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide?
N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide has a molecular weight of 727.73 g/mol, XLogP of 7.30, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-4-[5-[3-[(2-fluorobenzoyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 142440304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).