(2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate

C22H23F2N3O3 — CID 137372717

IUPAC(2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
SMILESO=CN(c1ccc(F)cc1)C(C1CC1)C1CCN(C(=O)Oc2ccnc(F)c2)CC1
InChIInChI=1S/C22H23F2N3O3/c23-17-3-5-18(6-4-17)27(14-28)21(15-1-2-15)16-8-11-26(12-9-16)22(29)30-19-7-10-25-20(24)13-19/h3-7,10,13-16,21H,1-2,8-9,11-12H2
InChIKeyLFHVQNSKMDMJPL-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.01
Rot. Bonds6

About (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate

(2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate (PubChem CID 137372717) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
PubChem CID137372717
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name(2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
SMILESO=CN(c1ccc(F)cc1)C(C1CC1)C1CCN(C(=O)Oc2ccnc(F)c2)CC1
InChIInChI=1S/C22H23F2N3O3/c23-17-3-5-18(6-4-17)27(14-28)21(15-1-2-15)16-8-11-26(12-9-16)22(29)30-19-7-10-25-20(24)13-19/h3-7,10,13-16,21H,1-2,8-9,11-12H2
InChIKeyLFHVQNSKMDMJPL-UHFFFAOYSA-N
XLogP4.01
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-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

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate (CID 137372717) is (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate is O=CN(c1ccc(F)cc1)C(C1CC1)C1CCN(C(=O)Oc2ccnc(F)c2)CC1.
What is the InChIKey of (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate?
The InChIKey is LFHVQNSKMDMJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c23-17-3-5-18(6-4-17)27(14-28)21(15-1-2-15)16-8-11-26(12-9-16)22(29)30-19-7-10-25-20(24)13-19/h3-7,10,13-16,21H,1-2,8-9,11-12H2.
What are the key properties of (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate?
(2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).