(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium

C28H34F3N8O+ — CID 154687150

About (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium

(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium (PubChem CID 154687150) has the molecular formula C28H34F3N8O+ and a molecular weight of 555.63 g/mol. Its IUPAC name is (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium.

Molecular Properties

• Compound Name: (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium
• PubChem CID: 154687150
• Molecular Formula: C28H34F3N8O+
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.28
• IUPAC Name: (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium
• SMILES: C/[N+](=C/C1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1)c1nccc(Nc2cc(C3CCCC3)[nH]n2)n1
• InChI: InChI=1S/C28H33F3N8O/c1-39(26-32-14-13-24(36-26)35-25-16-23(37-38-25)19-5-2-3-6-19)17-18-9-11-21(12-10-18)33-27(40)34-22-8-4-7-20(15-22)28(29,30)31/h4,7-8,13-19,21H,2-3,5-6,9-12H2,1H3,(H3-,32,33,34,35,36,37,38,40)/p+1/b39-17-
• InChIKey: QGCIMJXSZDSDFU-OAZBTLTBSA-O
• XLogP: 6.34
• TPSA: 110.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium?

The IUPAC name of (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium (CID 154687150) is (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium.

What is the SMILES notation for (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium?

The canonical SMILES for (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium is C/[N+](=C/C1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1)c1nccc(Nc2cc(C3CCCC3)[nH]n2)n1.

What is the InChIKey of (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium?

The InChIKey is QGCIMJXSZDSDFU-OAZBTLTBSA-O. The full InChI is InChI=1S/C28H33F3N8O/c1-39(26-32-14-13-24(36-26)35-25-16-23(37-38-25)19-5-2-3-6-19)17-18-9-11-21(12-10-18)33-27(40)34-22-8-4-7-20(15-22)28(29,30)31/h4,7-8,13-19,21H,2-3,5-6,9-12H2,1H3,(H3-,32,33,34,35,36,37,38,40)/p+1/b39-17-.

What are the key properties of (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium?

(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium has a molecular weight of 555.63 g/mol, XLogP of 6.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methyl-[[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]methylidene]azanium is sourced from PubChem (CID 154687150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).