4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide

C25H39FN6O2 — CID 118102197

IUPAC4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide
SMILESCNC(CC(N=O)c1ccc(F)cc1)N/C(=N/C1CCCC1)NC(=O)C1CC(C(C)(C)C)N1C
InChIInChI=1S/C25H39FN6O2/c1-25(2,3)21-15-20(32(21)5)23(33)30-24(28-18-8-6-7-9-18)29-22(27-4)14-19(31-34)16-10-12-17(26)13-11-16/h10-13,18-22,27H,6-9,14-15H2,1-5H3,(H2,28,29,30,33)
InChIKeyGGDAXOHHLGPZOY-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.69
Rot. Bonds8

About 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide

4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide (PubChem CID 118102197) has the molecular formula C25H39FN6O2 and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide
PubChem CID118102197
Molecular FormulaC25H39FN6O2
Molecular Weight474.63 g/mol
Exact Mass474.31
IUPAC Name4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide
SMILESCNC(CC(N=O)c1ccc(F)cc1)N/C(=N/C1CCCC1)NC(=O)C1CC(C(C)(C)C)N1C
InChIInChI=1S/C25H39FN6O2/c1-25(2,3)21-15-20(32(21)5)23(33)30-24(28-18-8-6-7-9-18)29-22(27-4)14-19(31-34)16-10-12-17(26)13-11-16/h10-13,18-22,27H,6-9,14-15H2,1-5H3,(H2,28,29,30,33)
InChIKeyGGDAXOHHLGPZOY-UHFFFAOYSA-N
XLogP3.69
TPSA98.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide 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 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide?
The IUPAC name of 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide (CID 118102197) is 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide is CNC(CC(N=O)c1ccc(F)cc1)N/C(=N/C1CCCC1)NC(=O)C1CC(C(C)(C)C)N1C.
What is the InChIKey of 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide?
The InChIKey is GGDAXOHHLGPZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN6O2/c1-25(2,3)21-15-20(32(21)5)23(33)30-24(28-18-8-6-7-9-18)29-22(27-4)14-19(31-34)16-10-12-17(26)13-11-16/h10-13,18-22,27H,6-9,14-15H2,1-5H3,(H2,28,29,30,33).
What are the key properties of 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide?
4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide is sourced from PubChem (CID 118102197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).