1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone

C23H23FN6O2 — CID 163644602

IUPAC1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-c2nn(CC(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(OC)nc2)cc1F
InChIInChI=1S/C23H23FN6O2/c1-26-20-7-5-15(10-19(20)24)23-18(16-6-8-21(32-2)27-11-16)13-30(28-23)14-22(31)29-9-3-4-17(25)12-29/h5-8,10-11,13,17H,3-4,9,12,14,25H2,2H3/t17-/m1/s1
InChIKeyIHELTVQICNPPAS-QGZVFWFLSA-N
MW434.48 g/mol
LogP3.26
Rot. Bonds5

About 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone

1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone (PubChem CID 163644602) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone
PubChem CID163644602
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-c2nn(CC(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(OC)nc2)cc1F
InChIInChI=1S/C23H23FN6O2/c1-26-20-7-5-15(10-19(20)24)23-18(16-6-8-21(32-2)27-11-16)13-30(28-23)14-22(31)29-9-3-4-17(25)12-29/h5-8,10-11,13,17H,3-4,9,12,14,25H2,2H3/t17-/m1/s1
InChIKeyIHELTVQICNPPAS-QGZVFWFLSA-N
XLogP3.26
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone 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 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone (CID 163644602) is 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone is [C-]#[N+]c1ccc(-c2nn(CC(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(OC)nc2)cc1F.
What is the InChIKey of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone?
The InChIKey is IHELTVQICNPPAS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-26-20-7-5-15(10-19(20)24)23-18(16-6-8-21(32-2)27-11-16)13-30(28-23)14-22(31)29-9-3-4-17(25)12-29/h5-8,10-11,13,17H,3-4,9,12,14,25H2,2H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone?
1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone has a molecular weight of 434.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopiperidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(6-methoxy-3-pyridinyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 163644602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).