N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide

C21H20F2N4O2 — CID 20768010

IUPACN-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc(=O)n(C)c1)[C@](N)(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C21H20F2N4O2/c1-13(26-20(29)14-3-10-19(28)27(2)12-14)21(24,15-4-7-17(22)8-5-15)16-6-9-18(23)25-11-16/h3-13H,24H2,1-2H3,(H,26,29)/t13-,21-/m0/s1
InChIKeyIMMDPYHMNKNELP-ZSEKCTLFSA-N
MW398.41 g/mol
LogP2.08
Rot. Bonds5

About N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide

N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 20768010) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID20768010
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc(=O)n(C)c1)[C@](N)(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C21H20F2N4O2/c1-13(26-20(29)14-3-10-19(28)27(2)12-14)21(24,15-4-7-17(22)8-5-15)16-6-9-18(23)25-11-16/h3-13H,24H2,1-2H3,(H,26,29)/t13-,21-/m0/s1
InChIKeyIMMDPYHMNKNELP-ZSEKCTLFSA-N
XLogP2.08
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide (CID 20768010) is N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide is C[C@H](NC(=O)c1ccc(=O)n(C)c1)[C@](N)(c1ccc(F)cc1)c1ccc(F)nc1.
What is the InChIKey of N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is IMMDPYHMNKNELP-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-13(26-20(29)14-3-10-19(28)27(2)12-14)21(24,15-4-7-17(22)8-5-15)16-6-9-18(23)25-11-16/h3-13H,24H2,1-2H3,(H,26,29)/t13-,21-/m0/s1.
What are the key properties of N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide?
N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 20768010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).