propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate

C22H25FN6O3 — CID 66676670

IUPACpropan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C#N)nc3)c2)CC1
InChIInChI=1S/C22H25FN6O3/c1-15(2)32-22(31)29-9-7-28(8-10-29)14-16-3-6-19(23)20(11-16)27-21(30)26-18-5-4-17(12-24)25-13-18/h3-6,11,13,15H,7-10,14H2,1-2H3,(H2,26,27,30)
InChIKeyDZQBZIZHCRJMHP-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.40
Rot. Bonds5

About propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate

propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 66676670) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate
PubChem CID66676670
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Namepropan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C#N)nc3)c2)CC1
InChIInChI=1S/C22H25FN6O3/c1-15(2)32-22(31)29-9-7-28(8-10-29)14-16-3-6-19(23)20(11-16)27-21(30)26-18-5-4-17(12-24)25-13-18/h3-6,11,13,15H,7-10,14H2,1-2H3,(H2,26,27,30)
InChIKeyDZQBZIZHCRJMHP-UHFFFAOYSA-N
XLogP3.40
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate 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

methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676183
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 11639650
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 70328929
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
CID 66676625
1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928
4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66721483
CID 159817815
CID 159817815
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate (CID 66676670) is propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C#N)nc3)c2)CC1.
What is the InChIKey of propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DZQBZIZHCRJMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-15(2)32-22(31)29-9-7-28(8-10-29)14-16-3-6-19(23)20(11-16)27-21(30)26-18-5-4-17(12-24)25-13-18/h3-6,11,13,15H,7-10,14H2,1-2H3,(H2,26,27,30).
What are the key properties of propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate?
propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66676670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).