(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C26H29F6N3O5 — CID 166160956

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc([C@H](O)CN4CCOCC4)ncc3F)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C26H29F6N3O5/c1-13-20(14-4-5-15(27)21(29)22(14)38-3)23(40-25(13,2)26(30,31)32)24(37)34-17-10-18(33-11-16(17)28)19(36)12-35-6-8-39-9-7-35/h4-5,10-11,13,19-20,23,36H,6-9,12H2,1-3H3,(H,33,34,37)/t13-,19+,20-,23+,25+/m0/s1
InChIKeyZYENYUCMQLVFTB-UJRQLYEQSA-N
MW577.52 g/mol
LogP3.95
Rot. Bonds7

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160956) has the molecular formula C26H29F6N3O5 and a molecular weight of 577.52 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160956
Molecular FormulaC26H29F6N3O5
Molecular Weight577.52 g/mol
Exact Mass577.20
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc([C@H](O)CN4CCOCC4)ncc3F)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C26H29F6N3O5/c1-13-20(14-4-5-15(27)21(29)22(14)38-3)23(40-25(13,2)26(30,31)32)24(37)34-17-10-18(33-11-16(17)28)19(36)12-35-6-8-39-9-7-35/h4-5,10-11,13,19-20,23,36H,6-9,12H2,1-3H3,(H,33,34,37)/t13-,19+,20-,23+,25+/m0/s1
InChIKeyZYENYUCMQLVFTB-UJRQLYEQSA-N
XLogP3.95
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160956) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cc([C@H](O)CN4CCOCC4)ncc3F)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is ZYENYUCMQLVFTB-UJRQLYEQSA-N. The full InChI is InChI=1S/C26H29F6N3O5/c1-13-20(14-4-5-15(27)21(29)22(14)38-3)23(40-25(13,2)26(30,31)32)24(37)34-17-10-18(33-11-16(17)28)19(36)12-35-6-8-39-9-7-35/h4-5,10-11,13,19-20,23,36H,6-9,12H2,1-3H3,(H,33,34,37)/t13-,19+,20-,23+,25+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 577.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).