N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide

C21H18F4N4O2 — CID 134942526

IUPACN-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide
SMILESC[C@H](N)[C@](NC(=O)c1ccn(C(F)F)c(=O)c1)(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C21H18F4N4O2/c1-12(26)21(14-2-5-16(22)6-3-14,15-4-7-17(23)27-11-15)28-19(31)13-8-9-29(20(24)25)18(30)10-13/h2-12,20H,26H2,1H3,(H,28,31)/t12-,21-/m0/s1
InChIKeyVTWUSFJMSHCJSV-QKVFXAPYSA-N
MW434.39 g/mol
LogP2.94
Rot. Bonds6

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

N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide (PubChem CID 134942526) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide
PubChem CID134942526
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC NameN-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide
SMILESC[C@H](N)[C@](NC(=O)c1ccn(C(F)F)c(=O)c1)(c1ccc(F)cc1)c1ccc(F)nc1
InChIInChI=1S/C21H18F4N4O2/c1-12(26)21(14-2-5-16(22)6-3-14,15-4-7-17(23)27-11-15)28-19(31)13-8-9-29(20(24)25)18(30)10-13/h2-12,20H,26H2,1H3,(H,28,31)/t12-,21-/m0/s1
InChIKeyVTWUSFJMSHCJSV-QKVFXAPYSA-N
XLogP2.94
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.94
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)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide?
The IUPAC name of N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide (CID 134942526) is N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide is C[C@H](N)[C@](NC(=O)c1ccn(C(F)F)c(=O)c1)(c1ccc(F)cc1)c1ccc(F)nc1.
What is the InChIKey of N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide?
The InChIKey is VTWUSFJMSHCJSV-QKVFXAPYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-12(26)21(14-2-5-16(22)6-3-14,15-4-7-17(23)27-11-15)28-19(31)13-8-9-29(20(24)25)18(30)10-13/h2-12,20H,26H2,1H3,(H,28,31)/t12-,21-/m0/s1.
What are the key properties of N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide?
N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide has a molecular weight of 434.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propyl]-1-(difluoromethyl)-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 134942526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).