N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide

C12H14Cl2FN3O2 — CID 95571150

IUPACN-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(F)c(Cl)nc1Cl)C(N)=O
InChIInChI=1S/C12H14Cl2FN3O2/c1-3-5(2)8(11(16)19)17-12(20)6-4-7(15)10(14)18-9(6)13/h4-5,8H,3H2,1-2H3,(H2,16,19)(H,17,20)/t5-,8-/m0/s1
InChIKeyWPPSEPAHIYTLQW-XNCJUZBTSA-N
MW322.17 g/mol
LogP2.16
Rot. Bonds5

About N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide

N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide (PubChem CID 95571150) has the molecular formula C12H14Cl2FN3O2 and a molecular weight of 322.17 g/mol. Its IUPAC name is N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide
PubChem CID95571150
Molecular FormulaC12H14Cl2FN3O2
Molecular Weight322.17 g/mol
Exact Mass321.04
IUPAC NameN-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(F)c(Cl)nc1Cl)C(N)=O
InChIInChI=1S/C12H14Cl2FN3O2/c1-3-5(2)8(11(16)19)17-12(20)6-4-7(15)10(14)18-9(6)13/h4-5,8H,3H2,1-2H3,(H2,16,19)(H,17,20)/t5-,8-/m0/s1
InChIKeyWPPSEPAHIYTLQW-XNCJUZBTSA-N
XLogP2.16
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide (CID 95571150) is N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide is CC[C@H](C)[C@H](NC(=O)c1cc(F)c(Cl)nc1Cl)C(N)=O.
What is the InChIKey of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide?
The InChIKey is WPPSEPAHIYTLQW-XNCJUZBTSA-N. The full InChI is InChI=1S/C12H14Cl2FN3O2/c1-3-5(2)8(11(16)19)17-12(20)6-4-7(15)10(14)18-9(6)13/h4-5,8H,3H2,1-2H3,(H2,16,19)(H,17,20)/t5-,8-/m0/s1.
What are the key properties of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide?
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide has a molecular weight of 322.17 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2,6-dichloro-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 95571150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).