1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide

C28H36FN5O — CID 77466514

IUPAC1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCN1CCN(C(F)c2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C28H36FN5O/c1-33-15-17-34(18-16-33)26(29)24-11-9-23(10-12-24)22-7-5-21(6-8-22)19-25(20-30)32-27(35)28(31)13-3-2-4-14-28/h5-12,25-26H,2-4,13-19,31H2,1H3,(H,32,35)
InChIKeyGRZFSHPRTXBLII-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.78
Rot. Bonds7

About 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide

1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 77466514) has the molecular formula C28H36FN5O and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID77466514
Molecular FormulaC28H36FN5O
Molecular Weight477.63 g/mol
Exact Mass477.29
IUPAC Name1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCN1CCN(C(F)c2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C28H36FN5O/c1-33-15-17-34(18-16-33)26(29)24-11-9-23(10-12-24)22-7-5-21(6-8-22)19-25(20-30)32-27(35)28(31)13-3-2-4-14-28/h5-12,25-26H,2-4,13-19,31H2,1H3,(H,32,35)
InChIKeyGRZFSHPRTXBLII-UHFFFAOYSA-N
XLogP3.78
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide (CID 77466514) is 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide is CN1CCN(C(F)c2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CCCCC4)cc3)cc2)CC1.
What is the InChIKey of 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is GRZFSHPRTXBLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O/c1-33-15-17-34(18-16-33)26(29)24-11-9-23(10-12-24)22-7-5-21(6-8-22)19-25(20-30)32-27(35)28(31)13-3-2-4-14-28/h5-12,25-26H,2-4,13-19,31H2,1H3,(H,32,35).
What are the key properties of 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 77466514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).