(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

C22H26F2N2O6 — CID 166161634

IUPAC(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
SMILESCOc1c([C@@H]2[C@H](OC)[C@H](C)O[C@H]2C(=O)Nc2ccnc([C@@](C)(O)CO)c2)ccc(F)c1F
InChIInChI=1S/C22H26F2N2O6/c1-11-18(30-3)16(13-5-6-14(23)17(24)19(13)31-4)20(32-11)21(28)26-12-7-8-25-15(9-12)22(2,29)10-27/h5-9,11,16,18,20,27,29H,10H2,1-4H3,(H,25,26,28)/t11-,16+,18+,20+,22-/m0/s1
InChIKeyXQYPHXYIHRLMKB-NHZGYTNRSA-N
MW452.45 g/mol
LogP2.09
Rot. Bonds7

About (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

(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 (PubChem CID 166161634) has the molecular formula C22H26F2N2O6 and a molecular weight of 452.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166161634
Molecular FormulaC22H26F2N2O6
Molecular Weight452.45 g/mol
Exact Mass452.18
IUPAC Name(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
SMILESCOc1c([C@@H]2[C@H](OC)[C@H](C)O[C@H]2C(=O)Nc2ccnc([C@@](C)(O)CO)c2)ccc(F)c1F
InChIInChI=1S/C22H26F2N2O6/c1-11-18(30-3)16(13-5-6-14(23)17(24)19(13)31-4)20(32-11)21(28)26-12-7-8-25-15(9-12)22(2,29)10-27/h5-9,11,16,18,20,27,29H,10H2,1-4H3,(H,25,26,28)/t11-,16+,18+,20+,22-/m0/s1
InChIKeyXQYPHXYIHRLMKB-NHZGYTNRSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c([C@@H]2[C@H](OC)[C@H](C)O[C@H]2C(=O)Nc2ccnc([C@@](C)(O)CO)c2)ccc(F)c1F.
What is the InChIKey of (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?
The InChIKey is XQYPHXYIHRLMKB-NHZGYTNRSA-N. The full InChI is InChI=1S/C22H26F2N2O6/c1-11-18(30-3)16(13-5-6-14(23)17(24)19(13)31-4)20(32-11)21(28)26-12-7-8-25-15(9-12)22(2,29)10-27/h5-9,11,16,18,20,27,29H,10H2,1-4H3,(H,25,26,28)/t11-,16+,18+,20+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.45 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166161634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).