N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide

C22H21F3N4O3 — CID 137301961

IUPACN-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(F)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H21F3N4O3/c1-22(2,3)20(31)27-10-12-4-6-15(23)14(8-12)19-28-16(9-17(30)29-19)13-5-7-18(26-11-13)32-21(24)25/h4-9,11,21H,10H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyADTVBBVXUVQMPK-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.90
Rot. Bonds6

About N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide

N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 137301961) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide
PubChem CID137301961
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(F)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H21F3N4O3/c1-22(2,3)20(31)27-10-12-4-6-15(23)14(8-12)19-28-16(9-17(30)29-19)13-5-7-18(26-11-13)32-21(24)25/h4-9,11,21H,10H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyADTVBBVXUVQMPK-UHFFFAOYSA-N
XLogP3.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide (CID 137301961) is N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(F)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is ADTVBBVXUVQMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-22(2,3)20(31)27-10-12-4-6-15(23)14(8-12)19-28-16(9-17(30)29-19)13-5-7-18(26-11-13)32-21(24)25/h4-9,11,21H,10H2,1-3H3,(H,27,31)(H,28,29,30).
What are the key properties of N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide?
N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 446.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 137301961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).