(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide

C22H25F3N2O4 — CID 170395744

IUPAC(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc([C@H](O)CF)nc3)OC(C)(C)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H25F3N2O4/c1-11-17(13-6-7-14(24)18(25)19(13)30-4)20(31-22(11,2)3)21(29)27-12-5-8-15(26-10-12)16(28)9-23/h5-8,10-11,16-17,20,28H,9H2,1-4H3,(H,27,29)/t11-,16+,17-,20+/m0/s1
InChIKeyBRXQQGWIHATXLY-PFKHYPITSA-N
MW438.45 g/mol
LogP3.91
Rot. Bonds6

About (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide

(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide (PubChem CID 170395744) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
PubChem CID170395744
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc([C@H](O)CF)nc3)OC(C)(C)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H25F3N2O4/c1-11-17(13-6-7-14(24)18(25)19(13)30-4)20(31-22(11,2)3)21(29)27-12-5-8-15(26-10-12)16(28)9-23/h5-8,10-11,16-17,20,28H,9H2,1-4H3,(H,27,29)/t11-,16+,17-,20+/m0/s1
InChIKeyBRXQQGWIHATXLY-PFKHYPITSA-N
XLogP3.91
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide with MolForge

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Related Compounds

(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R,2R)-1,2-dihydroxypropyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170395646
(2R,3S,4S)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
CID 170395688
(3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1-hydroxy-2-methoxyethyl]-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167299107
(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)-N-[6-[(1R)-1,2-dihydroxyethyl]-3-pyridinyl]-3-(2-methoxy-3,4-dimethylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
CID 166159109
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1-(dimethylamino)-2-methoxyethyl]-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160197
(2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170395777
(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
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)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167212379
(2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170395781
(2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211949

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The IUPAC name of (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) is (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccc([C@H](O)CF)nc3)OC(C)(C)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The InChIKey is BRXQQGWIHATXLY-PFKHYPITSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-11-17(13-6-7-14(24)18(25)19(13)30-4)20(31-22(11,2)3)21(29)27-12-5-8-15(26-10-12)16(28)9-23/h5-8,10-11,16-17,20,28H,9H2,1-4H3,(H,27,29)/t11-,16+,17-,20+/m0/s1.
What are the key properties of (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide is sourced from PubChem (CID 170395744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).