(2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide

C22H26F2N2O6 — CID 167206116

IUPAC(2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc([C@H](O)CO)c3)OC(C)(C)[C@@H]2OC)ccc(F)c1F
InChIInChI=1S/C22H26F2N2O6/c1-22(2)20(31-4)16(12-5-6-13(23)17(24)18(12)30-3)19(32-22)21(29)26-11-7-8-25-14(9-11)15(28)10-27/h5-9,15-16,19-20,27-28H,10H2,1-4H3,(H,25,26,29)/t15-,16-,19+,20-/m1/s1
InChIKeyHXULLUUSBGESPF-YAJHFMINSA-N
MW452.45 g/mol
LogP2.31
Rot. Bonds7

About (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide

(2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide (PubChem CID 167206116) has the molecular formula C22H26F2N2O6 and a molecular weight of 452.45 g/mol. Its IUPAC name is (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide
PubChem CID167206116
Molecular FormulaC22H26F2N2O6
Molecular Weight452.45 g/mol
Exact Mass452.18
IUPAC Name(2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc([C@H](O)CO)c3)OC(C)(C)[C@@H]2OC)ccc(F)c1F
InChIInChI=1S/C22H26F2N2O6/c1-22(2)20(31-4)16(12-5-6-13(23)17(24)18(12)30-3)19(32-22)21(29)26-11-7-8-25-14(9-11)15(28)10-27/h5-9,15-16,19-20,27-28H,10H2,1-4H3,(H,25,26,29)/t15-,16-,19+,20-/m1/s1
InChIKeyHXULLUUSBGESPF-YAJHFMINSA-N
XLogP2.31
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 166160259
(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211819
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
4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 156545968
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166583806
(2S,3R,5S)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(2-ethoxy-3,4-difluorophenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211894
(2S,3R,5S)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211891
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-5-fluoro-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160181
(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170395744
[(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate
CID 175806247
(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167212315

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide (CID 167206116) is (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3ccnc([C@H](O)CO)c3)OC(C)(C)[C@@H]2OC)ccc(F)c1F.
What is the InChIKey of (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide?
The InChIKey is HXULLUUSBGESPF-YAJHFMINSA-N. The full InChI is InChI=1S/C22H26F2N2O6/c1-22(2)20(31-4)16(12-5-6-13(23)17(24)18(12)30-3)19(32-22)21(29)26-11-7-8-25-14(9-11)15(28)10-27/h5-9,15-16,19-20,27-28H,10H2,1-4H3,(H,25,26,29)/t15-,16-,19+,20-/m1/s1.
What are the key properties of (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide?
(2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide has a molecular weight of 452.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4-methoxy-5,5-dimethyloxolane-2-carboxamide is sourced from PubChem (CID 167206116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).