[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate

C22H19F2N3O6 — CID 175553188

IUPAC[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate
SMILESNC(=O)c1ccc(C(=O)OCc2coc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2)nc1
InChIInChI=1S/C22H19F2N3O6/c23-22(24)33-17-6-4-13(7-18(17)30-9-12-1-2-12)20-27-15(10-31-20)11-32-21(29)16-5-3-14(8-26-16)19(25)28/h3-8,10,12,22H,1-2,9,11H2,(H2,25,28)
InChIKeyBTXYGEJGSIGXHK-UHFFFAOYSA-N
MW459.41 g/mol
LogP3.58
Rot. Bonds10

About [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate

[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate (PubChem CID 175553188) has the molecular formula C22H19F2N3O6 and a molecular weight of 459.41 g/mol. Its IUPAC name is [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate
PubChem CID175553188
Molecular FormulaC22H19F2N3O6
Molecular Weight459.41 g/mol
Exact Mass459.12
IUPAC Name[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate
SMILESNC(=O)c1ccc(C(=O)OCc2coc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2)nc1
InChIInChI=1S/C22H19F2N3O6/c23-22(24)33-17-6-4-13(7-18(17)30-9-12-1-2-12)20-27-15(10-31-20)11-32-21(29)16-5-3-14(8-26-16)19(25)28/h3-8,10,12,22H,1-2,9,11H2,(H2,25,28)
InChIKeyBTXYGEJGSIGXHK-UHFFFAOYSA-N
XLogP3.58
TPSA126.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methanamine;hydrochloride
CID 175913687
5-[(1S)-1-aminoethyl]-N-(4-carbamoylphenyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 118475884
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-1-[2-(2-hydroxyethoxy)phenyl]propan-1-one
CID 159743912
[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methyl acetate
CID 122387469
[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfonylpiperazin-1-yl)methanone
CID 141428306
2-[3-(cyclobutylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole
CID 141172015
1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate
CID 175161126
4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione
CID 145026638
5-(1-aminoethyl)-N-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 175092999
5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 141463914
1-[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]-3-(2-methoxyphenyl)propan-2-one
CID 69124555
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174982948

Frequently Asked Questions

What is the IUPAC name of [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate?
The IUPAC name of [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate (CID 175553188) is [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate.
What is the SMILES notation for [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate?
The canonical SMILES for [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate is NC(=O)c1ccc(C(=O)OCc2coc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2)nc1.
What is the InChIKey of [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate?
The InChIKey is BTXYGEJGSIGXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O6/c23-22(24)33-17-6-4-13(7-18(17)30-9-12-1-2-12)20-27-15(10-31-20)11-32-21(29)16-5-3-14(8-26-16)19(25)28/h3-8,10,12,22H,1-2,9,11H2,(H2,25,28).
What are the key properties of [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate?
[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate has a molecular weight of 459.41 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl 5-carbamoylpyridine-2-carboxylate is sourced from PubChem (CID 175553188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).