cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium

C30H37F3N9O+ — CID 154687248

IUPACcyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium
SMILESCN1CC([N+](=C2CCCCC2)c2nccc(Nc3cc(C4CCC(NC(=O)Nc5cccc(C(F)(F)F)c5)C4)[nH]n3)n2)C1
InChIInChI=1S/C30H36F3N9O/c1-41-17-24(18-41)42(23-8-3-2-4-9-23)28-34-13-12-26(38-28)37-27-16-25(39-40-27)19-10-11-22(14-19)36-29(43)35-21-7-5-6-20(15-21)30(31,32)33/h5-7,12-13,15-16,19,22,24H,2-4,8-11,14,17-18H2,1H3,(H3-,34,35,36,37,38,39,40,43)/p+1
InChIKeyLSCMJEYZHGPDEA-UHFFFAOYSA-O
MW596.68 g/mol
LogP5.78
Rot. Bonds7

About cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium

cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium (PubChem CID 154687248) has the molecular formula C30H37F3N9O+ and a molecular weight of 596.68 g/mol. Its IUPAC name is cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium.

Molecular Properties

Compound Namecyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium
PubChem CID154687248
Molecular FormulaC30H37F3N9O+
Molecular Weight596.68 g/mol
Exact Mass596.31
IUPAC Namecyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium
SMILESCN1CC([N+](=C2CCCCC2)c2nccc(Nc3cc(C4CCC(NC(=O)Nc5cccc(C(F)(F)F)c5)C4)[nH]n3)n2)C1
InChIInChI=1S/C30H36F3N9O/c1-41-17-24(18-41)42(23-8-3-2-4-9-23)28-34-13-12-26(38-28)37-27-16-25(39-40-27)19-10-11-22(14-19)36-29(43)35-21-7-5-6-20(15-21)30(31,32)33/h5-7,12-13,15-16,19,22,24H,2-4,8-11,14,17-18H2,1H3,(H3-,34,35,36,37,38,39,40,43)/p+1
InChIKeyLSCMJEYZHGPDEA-UHFFFAOYSA-O
XLogP5.78
TPSA113.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium 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

(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium
CID 154687150
[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]azanium
CID 154687428
1-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 118888845
1-[(1S,2S,4S,5S)-5-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-bicyclo[2.2.1]heptanyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866983
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-1-methylcyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166866982
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 169002608
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-[4-[[3-(trifluoromethyl)anilino]methoxymethyl]phenyl]pyrimidine-2,4-diamine
CID 162616929
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156724550

Frequently Asked Questions

What is the IUPAC name of cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium?
The IUPAC name of cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium (CID 154687248) is cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium.
What is the SMILES notation for cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium?
The canonical SMILES for cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium is CN1CC([N+](=C2CCCCC2)c2nccc(Nc3cc(C4CCC(NC(=O)Nc5cccc(C(F)(F)F)c5)C4)[nH]n3)n2)C1.
What is the InChIKey of cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium?
The InChIKey is LSCMJEYZHGPDEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36F3N9O/c1-41-17-24(18-41)42(23-8-3-2-4-9-23)28-34-13-12-26(38-28)37-27-16-25(39-40-27)19-10-11-22(14-19)36-29(43)35-21-7-5-6-20(15-21)30(31,32)33/h5-7,12-13,15-16,19,22,24H,2-4,8-11,14,17-18H2,1H3,(H3-,34,35,36,37,38,39,40,43)/p+1.
What are the key properties of cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium?
cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium has a molecular weight of 596.68 g/mol, XLogP of 5.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidene-(1-methylazetidin-3-yl)-[4-[[5-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclopentyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]azanium is sourced from PubChem (CID 154687248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).