methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate

C21H22F2N2O5 — CID 165176326

IUPACmethyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2O[C@@H](C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C21H22F2N2O5/c1-10-11(2)30-19(16(10)13-5-6-14(22)17(23)18(13)28-3)20(26)25-12-7-8-24-15(9-12)21(27)29-4/h5-11,16,19H,1-4H3,(H,24,25,26)/t10-,11+,16+,19-/m1/s1
InChIKeyFEMYGOZEMGJIFI-XLYNDAROSA-N
MW420.41 g/mol
LogP3.30
Rot. Bonds5

About methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate

methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 165176326) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate
PubChem CID165176326
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Namemethyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2O[C@@H](C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C21H22F2N2O5/c1-10-11(2)30-19(16(10)13-5-6-14(22)17(23)18(13)28-3)20(26)25-12-7-8-24-15(9-12)21(27)29-4/h5-11,16,19H,1-4H3,(H,24,25,26)/t10-,11+,16+,19-/m1/s1
InChIKeyFEMYGOZEMGJIFI-XLYNDAROSA-N
XLogP3.30
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide
CID 170407805
methyl 4-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 166161613
(2R,3R,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(2R)-1,2-dihydroxypropan-2-yl]-4-pyridinyl]-4-methoxy-5-methyloxolane-2-carboxamide
CID 166161634
4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
(2S,3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170407687
methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 166159512
4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 167221197
3-(3,4-difluoro-2-methoxyphenyl)-4-methyl-5-propan-2-yl-N-pyridin-3-yloxolane-2-carboxamide
CID 175542256
(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 176882162
4-[[(2R,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonyl]amino]pyridine-2-carboxamide
CID 170972731
4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046975
4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046618

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate (CID 165176326) is methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)[C@@H]2O[C@@H](C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1.
What is the InChIKey of methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is FEMYGOZEMGJIFI-XLYNDAROSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-10-11(2)30-19(16(10)13-5-6-14(22)17(23)18(13)28-3)20(26)25-12-7-8-24-15(9-12)21(27)29-4/h5-11,16,19H,1-4H3,(H,24,25,26)/t10-,11+,16+,19-/m1/s1.
What are the key properties of methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate?
methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 420.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 165176326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).