tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate

C22H27FN4O3 — CID 139301687

IUPACtert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2nc(-c3ccccc3)ccc2N)C1
InChIInChI=1S/C22H27FN4O3/c1-21(2,3)30-20(29)27-13-7-12-22(23,14-27)19(28)26-18-16(24)10-11-17(25-18)15-8-5-4-6-9-15/h4-6,8-11H,7,12-14,24H2,1-3H3,(H,25,26,28)
InChIKeyKAXGQUPGGVJKKX-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate

tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 139301687) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
PubChem CID139301687
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nametert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2nc(-c3ccccc3)ccc2N)C1
InChIInChI=1S/C22H27FN4O3/c1-21(2,3)30-20(29)27-13-7-12-22(23,14-27)19(28)26-18-16(24)10-11-17(25-18)15-8-5-4-6-9-15/h4-6,8-11H,7,12-14,24H2,1-3H3,(H,25,26,28)
InChIKeyKAXGQUPGGVJKKX-UHFFFAOYSA-N
XLogP4.01
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-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

Related Compounds

N-(3-amino-6-phenyl-2-pyridinyl)azetidine-1-carboxamide
CID 162464588
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134418918
tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 142318569
tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134398023
tert-butyl 3-(N-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 134853372
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate
CID 10903160
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
tert-butyl 3-methyl-3-[[[(1R)-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 134364509
3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22452127
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate (CID 139301687) is tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2nc(-c3ccccc3)ccc2N)C1.
What is the InChIKey of tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is KAXGQUPGGVJKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-21(2,3)30-20(29)27-13-7-12-22(23,14-27)19(28)26-18-16(24)10-11-17(25-18)15-8-5-4-6-9-15/h4-6,8-11H,7,12-14,24H2,1-3H3,(H,25,26,28).
What are the key properties of tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 139301687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).