5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

C24H30F3N5O3 — CID 11605627

IUPAC5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H30F3N5O3/c25-24(26,27)35-22-6-2-1-5-18(22)15-29-23-13-20(21(16-30-23)32(33)34)28-14-17-7-9-19(10-8-17)31-11-3-4-12-31/h1-2,5-6,13,16-17,19H,3-4,7-12,14-15H2,(H2,28,29,30)
InChIKeyHLUWJWZBFXOFNR-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.57
Rot. Bonds9

About 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (PubChem CID 11605627) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
PubChem CID11605627
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCC(N2CCCC2)CC1
InChIInChI=1S/C24H30F3N5O3/c25-24(26,27)35-22-6-2-1-5-18(22)15-29-23-13-20(21(16-30-23)32(33)34)28-14-17-7-9-19(10-8-17)31-11-3-4-12-31/h1-2,5-6,13,16-17,19H,3-4,7-12,14-15H2,(H2,28,29,30)
InChIKeyHLUWJWZBFXOFNR-UHFFFAOYSA-N
XLogP5.57
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The IUPAC name of 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (CID 11605627) is 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.
What is the SMILES notation for 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The canonical SMILES for 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCC(N2CCCC2)CC1.
What is the InChIKey of 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The InChIKey is HLUWJWZBFXOFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c25-24(26,27)35-22-6-2-1-5-18(22)15-29-23-13-20(21(16-30-23)32(33)34)28-14-17-7-9-19(10-8-17)31-11-3-4-12-31/h1-2,5-6,13,16-17,19H,3-4,7-12,14-15H2,(H2,28,29,30).
What are the key properties of 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine has a molecular weight of 493.53 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is sourced from PubChem (CID 11605627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).