N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide

C20H16F4N4O3 — CID 167473561

IUPACN-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2cccnc2F)n1)c1cccc(C(F)(F)CO)c1F
InChIInChI=1S/C20H16F4N4O3/c1-11(12-4-2-5-13(17(12)21)20(23,24)10-29)26-19(31)14-7-8-16(30)28(27-14)15-6-3-9-25-18(15)22/h2-9,11,29H,10H2,1H3,(H,26,31)/t11-/m1/s1
InChIKeyAEODXMZSZBQVFB-LLVKDONJSA-N
MW436.37 g/mol
LogP2.48
Rot. Bonds6

About N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide

N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide (PubChem CID 167473561) has the molecular formula C20H16F4N4O3 and a molecular weight of 436.37 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide
PubChem CID167473561
Molecular FormulaC20H16F4N4O3
Molecular Weight436.37 g/mol
Exact Mass436.12
IUPAC NameN-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2cccnc2F)n1)c1cccc(C(F)(F)CO)c1F
InChIInChI=1S/C20H16F4N4O3/c1-11(12-4-2-5-13(17(12)21)20(23,24)10-29)26-19(31)14-7-8-16(30)28(27-14)15-6-3-9-25-18(15)22/h2-9,11,29H,10H2,1H3,(H,26,31)/t11-/m1/s1
InChIKeyAEODXMZSZBQVFB-LLVKDONJSA-N
XLogP2.48
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide (CID 167473561) is N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide is C[C@@H](NC(=O)c1ccc(=O)n(-c2cccnc2F)n1)c1cccc(C(F)(F)CO)c1F.
What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is AEODXMZSZBQVFB-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16F4N4O3/c1-11(12-4-2-5-13(17(12)21)20(23,24)10-29)26-19(31)14-7-8-16(30)28(27-14)15-6-3-9-25-18(15)22/h2-9,11,29H,10H2,1H3,(H,26,31)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide?
N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 436.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluoro-3-pyridinyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 167473561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).