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

C22H26F2N2O5 — CID 166160259

IUPAC(2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc([C@H](O)CO)c3)OC(C)(C)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C22H26F2N2O5/c1-11-17(13-5-6-14(23)18(24)19(13)30-4)20(31-22(11,2)3)21(29)26-12-7-8-25-15(9-12)16(28)10-27/h5-9,11,16-17,20,27-28H,10H2,1-4H3,(H,25,26,29)/t11-,16-,17-,20+/m1/s1
InChIKeyXLPQFLPXKSYFOV-ZMTUXBBYSA-N
MW436.46 g/mol
LogP2.93
Rot. Bonds6

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

(2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide (PubChem CID 166160259) has the molecular formula C22H26F2N2O5 and a molecular weight of 436.46 g/mol. Its IUPAC name is (2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
PubChem CID166160259
Molecular FormulaC22H26F2N2O5
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Name(2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc([C@H](O)CO)c3)OC(C)(C)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C22H26F2N2O5/c1-11-17(13-5-6-14(23)18(24)19(13)30-4)20(31-22(11,2)3)21(29)26-12-7-8-25-15(9-12)16(28)10-27/h5-9,11,16-17,20,27-28H,10H2,1-4H3,(H,25,26,29)/t11-,16-,17-,20+/m1/s1
InChIKeyXLPQFLPXKSYFOV-ZMTUXBBYSA-N
XLogP2.93
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The IUPAC name of (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) is (2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3ccnc([C@H](O)CO)c3)OC(C)(C)[C@@H]2C)ccc(F)c1F.
What is the InChIKey of (2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The InChIKey is XLPQFLPXKSYFOV-ZMTUXBBYSA-N. The full InChI is InChI=1S/C22H26F2N2O5/c1-11-17(13-5-6-14(23)18(24)19(13)30-4)20(31-22(11,2)3)21(29)26-12-7-8-25-15(9-12)16(28)10-27/h5-9,11,16-17,20,27-28H,10H2,1-4H3,(H,25,26,29)/t11-,16-,17-,20+/m1/s1.
What are the key properties of (2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
(2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide is sourced from PubChem (CID 166160259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).