tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

C23H29F2N5O3 — CID 58919238

IUPACtert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)Nc2c(F)ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2F)cn1
InChIInChI=1S/C23H29F2N5O3/c1-15-5-7-17(13-26-15)27-21(31)28-20-18(24)8-6-16(19(20)25)14-29-9-11-30(12-10-29)22(32)33-23(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H2,27,28,31)
InChIKeyHWHVZTSLBPYRFN-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 58919238) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID58919238
Molecular FormulaC23H29F2N5O3
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC Nametert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)Nc2c(F)ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2F)cn1
InChIInChI=1S/C23H29F2N5O3/c1-15-5-7-17(13-26-15)27-21(31)28-20-18(24)8-6-16(19(20)25)14-29-9-11-30(12-10-29)22(32)33-23(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H2,27,28,31)
InChIKeyHWHVZTSLBPYRFN-UHFFFAOYSA-N
XLogP4.36
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]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

CID 89490430
CID 89490430
1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 160795142
methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764802
tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764838
tert-butyl 4-[[8-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 23653888
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride
CID 160899656
methyl 4-[[2-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11597687
methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate
CID 167708858
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 58919238) is tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(NC(=O)Nc2c(F)ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2F)cn1.
What is the InChIKey of tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HWHVZTSLBPYRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-15-5-7-17(13-26-15)27-21(31)28-20-18(24)8-6-16(19(20)25)14-29-9-11-30(12-10-29)22(32)33-23(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H2,27,28,31).
What are the key properties of tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 461.51 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 58919238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).