N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

C22H25ClFN7O — CID 59689960

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/Cc1cccnc1F)NC#N
InChIInChI=1S/C22H25ClFN7O/c1-15(2)19-13-30(22(32)29-18-7-5-17(23)6-8-18)10-11-31(19)21(28-14-25)27-12-16-4-3-9-26-20(16)24/h3-9,15,19H,10-13H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyIHRMQBZVMNOPDF-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.68
Rot. Bonds4

About N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689960) has the molecular formula C22H25ClFN7O and a molecular weight of 457.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689960
Molecular FormulaC22H25ClFN7O
Molecular Weight457.94 g/mol
Exact Mass457.18
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/Cc1cccnc1F)NC#N
InChIInChI=1S/C22H25ClFN7O/c1-15(2)19-13-30(22(32)29-18-7-5-17(23)6-8-18)10-11-31(19)21(28-14-25)27-12-16-4-3-9-26-20(16)24/h3-9,15,19H,10-13H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyIHRMQBZVMNOPDF-UHFFFAOYSA-N
XLogP3.68
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-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

N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689677
N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689938
N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690699
(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689576
4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59690268
N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide
CID 59690075
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59689429
4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689949
N-(4-chlorophenyl)-4-[N'-(2,4-difluorophenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 89290913
N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 44567972
4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689603
4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689922

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (CID 59689960) is N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/Cc1cccnc1F)NC#N.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is IHRMQBZVMNOPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN7O/c1-15(2)19-13-30(22(32)29-18-7-5-17(23)6-8-18)10-11-31(19)21(28-14-25)27-12-16-4-3-9-26-20(16)24/h3-9,15,19H,10-13H2,1-2H3,(H,27,28)(H,29,32).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).