N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide

C35H34F3N9O2 — CID 127041836

IUPACN-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN1CCN(Cc2ccc(-c3nnc(-c4ccc(C)c(Nc5nccc(-c6cccnc6)n5)c4)o3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H34F3N9O2/c1-3-31(48)40-13-14-46-15-17-47(18-16-46)22-27-9-8-24(19-28(27)35(36,37)38)32-44-45-33(49-32)25-7-6-23(2)30(20-25)43-34-41-12-10-29(42-34)26-5-4-11-39-21-26/h3-12,19-21H,1,13-18,22H2,2H3,(H,40,48)(H,41,42,43)
InChIKeyKZDRPFIKCMNVET-UHFFFAOYSA-N
MW669.71 g/mol
LogP5.75
Rot. Bonds11

About N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide

N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide (PubChem CID 127041836) has the molecular formula C35H34F3N9O2 and a molecular weight of 669.71 g/mol. Its IUPAC name is N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide
PubChem CID127041836
Molecular FormulaC35H34F3N9O2
Molecular Weight669.71 g/mol
Exact Mass669.28
IUPAC NameN-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN1CCN(Cc2ccc(-c3nnc(-c4ccc(C)c(Nc5nccc(-c6cccnc6)n5)c4)o3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H34F3N9O2/c1-3-31(48)40-13-14-46-15-17-47(18-16-46)22-27-9-8-24(19-28(27)35(36,37)38)32-44-45-33(49-32)25-7-6-23(2)30(20-25)43-34-41-12-10-29(42-34)26-5-4-11-39-21-26/h3-12,19-21H,1,13-18,22H2,2H3,(H,40,48)(H,41,42,43)
InChIKeyKZDRPFIKCMNVET-UHFFFAOYSA-N
XLogP5.75
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide (CID 127041836) is N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide is C=CC(=O)NCCN1CCN(Cc2ccc(-c3nnc(-c4ccc(C)c(Nc5nccc(-c6cccnc6)n5)c4)o3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide?
The InChIKey is KZDRPFIKCMNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N9O2/c1-3-31(48)40-13-14-46-15-17-47(18-16-46)22-27-9-8-24(19-28(27)35(36,37)38)32-44-45-33(49-32)25-7-6-23(2)30(20-25)43-34-41-12-10-29(42-34)26-5-4-11-39-21-26/h3-12,19-21H,1,13-18,22H2,2H3,(H,40,48)(H,41,42,43).
What are the key properties of N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide?
N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide has a molecular weight of 669.71 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 127041836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).