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

C21H18ClF3N4O3 — CID 137301803

IUPACN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1F
InChIInChI=1S/C21H18ClF3N4O3/c1-10(2)20(31)27-9-12-3-5-13(22)17(18(12)23)19-28-14(7-15(30)29-19)11-4-6-16(26-8-11)32-21(24)25/h3-8,10,21H,9H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyHJMNPQXVGODGAL-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.16
Rot. Bonds7

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

N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 137301803) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
PubChem CID137301803
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC NameN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1F
InChIInChI=1S/C21H18ClF3N4O3/c1-10(2)20(31)27-9-12-3-5-13(22)17(18(12)23)19-28-14(7-15(30)29-19)11-4-6-16(26-8-11)32-21(24)25/h3-8,10,21H,9H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyHJMNPQXVGODGAL-UHFFFAOYSA-N
XLogP4.16
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide (CID 137301803) is N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1F.
What is the InChIKey of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is HJMNPQXVGODGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-10(2)20(31)27-9-12-3-5-13(22)17(18(12)23)19-28-14(7-15(30)29-19)11-4-6-16(26-8-11)32-21(24)25/h3-8,10,21H,9H2,1-2H3,(H,27,31)(H,28,29,30).
What are the key properties of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 466.85 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137301803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).