1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide

C26H31F2N5O — CID 88924712

IUPAC1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CC(F)(F)C4)cc3)cc2)CC1
InChIInChI=1S/C26H31F2N5O/c1-32-10-12-33(13-11-32)16-20-4-8-22(9-5-20)21-6-2-19(3-7-21)14-23(15-29)31-24(34)25(30)17-26(27,28)18-25/h2-9,23H,10-14,16-18,30H2,1H3,(H,31,34)
InChIKeyHDKISSZOVLJWGA-UHFFFAOYSA-N
MW467.56 g/mol
LogP2.78
Rot. Bonds7

About 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide

1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 88924712) has the molecular formula C26H31F2N5O and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID88924712
Molecular FormulaC26H31F2N5O
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Name1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CC(F)(F)C4)cc3)cc2)CC1
InChIInChI=1S/C26H31F2N5O/c1-32-10-12-33(13-11-32)16-20-4-8-22(9-5-20)21-6-2-19(3-7-21)14-23(15-29)31-24(34)25(30)17-26(27,28)18-25/h2-9,23H,10-14,16-18,30H2,1H3,(H,31,34)
InChIKeyHDKISSZOVLJWGA-UHFFFAOYSA-N
XLogP2.78
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide 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

1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide
CID 123707798
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide
CID 77466536
1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 77466514
1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 66547771
1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 123198119
1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 123667463
N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide
CID 170711310
1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 54770349
4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide
CID 163387763
[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methanol
CID 126671151
(2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile
CID 158609733
1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 88924419

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide (CID 88924712) is 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CC(F)(F)C4)cc3)cc2)CC1.
What is the InChIKey of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is HDKISSZOVLJWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O/c1-32-10-12-33(13-11-32)16-20-4-8-22(9-5-20)21-6-2-19(3-7-21)14-23(15-29)31-24(34)25(30)17-26(27,28)18-25/h2-9,23H,10-14,16-18,30H2,1H3,(H,31,34).
What are the key properties of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide?
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 2.78, 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-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 88924712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).