methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate

C22H24F5N3O4 — CID 169250441

IUPACmethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(C)c(C(F)(F)F)nc2N2CCCC(F)(F)CC2)[nH]c(C)c(OC)c1=O
InChIInChI=1S/C22H24F5N3O4/c1-11-10-13(15-14(20(32)34-4)16(31)17(33-3)12(2)28-15)19(29-18(11)22(25,26)27)30-8-5-6-21(23,24)7-9-30/h10H,5-9H2,1-4H3,(H,28,31)
InChIKeyBRUUMGPQWGGCRZ-UHFFFAOYSA-N
MW489.44 g/mol
LogP4.49
Rot. Bonds4

About methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate

methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 169250441) has the molecular formula C22H24F5N3O4 and a molecular weight of 489.44 g/mol. Its IUPAC name is methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
PubChem CID169250441
Molecular FormulaC22H24F5N3O4
Molecular Weight489.44 g/mol
Exact Mass489.17
IUPAC Namemethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(C)c(C(F)(F)F)nc2N2CCCC(F)(F)CC2)[nH]c(C)c(OC)c1=O
InChIInChI=1S/C22H24F5N3O4/c1-11-10-13(15-14(20(32)34-4)16(31)17(33-3)12(2)28-15)19(29-18(11)22(25,26)27)30-8-5-6-21(23,24)7-9-30/h10H,5-9H2,1-4H3,(H,28,31)
InChIKeyBRUUMGPQWGGCRZ-UHFFFAOYSA-N
XLogP4.49
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate (CID 169250441) is methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(-c2cc(C)c(C(F)(F)F)nc2N2CCCC(F)(F)CC2)[nH]c(C)c(OC)c1=O.
What is the InChIKey of methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is BRUUMGPQWGGCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O4/c1-11-10-13(15-14(20(32)34-4)16(31)17(33-3)12(2)28-15)19(29-18(11)22(25,26)27)30-8-5-6-21(23,24)7-9-30/h10H,5-9H2,1-4H3,(H,28,31).
What are the key properties of methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 489.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 169250441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).