4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C25H28F5N3O6 — CID 166159521

IUPAC4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOCC(CO)COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H28F5N3O6/c1-12-18(15-4-5-16(26)19(27)20(15)38-11-13(9-34)10-37-3)21(39-24(12,2)25(28,29)30)23(36)33-14-6-7-32-17(8-14)22(31)35/h4-8,12-13,18,21,34H,9-11H2,1-3H3,(H2,31,35)(H,32,33,36)/t12-,13?,18-,21+,24+/m0/s1
InChIKeyIEROIFGYHDMICJ-QMBQBVCXSA-N
MW561.50 g/mol
LogP3.17
Rot. Bonds10

About 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 166159521) has the molecular formula C25H28F5N3O6 and a molecular weight of 561.50 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID166159521
Molecular FormulaC25H28F5N3O6
Molecular Weight561.50 g/mol
Exact Mass561.19
IUPAC Name4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOCC(CO)COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H28F5N3O6/c1-12-18(15-4-5-16(26)19(27)20(15)38-11-13(9-34)10-37-3)21(39-24(12,2)25(28,29)30)23(36)33-14-6-7-32-17(8-14)22(31)35/h4-8,12-13,18,21,34H,9-11H2,1-3H3,(H2,31,35)(H,32,33,36)/t12-,13?,18-,21+,24+/m0/s1
InChIKeyIEROIFGYHDMICJ-QMBQBVCXSA-N
XLogP3.17
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide with MolForge

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Related Compounds

4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159464
methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 166159512
4-[[(2R,3R,4S,5R)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535781
4-[[(2R,3S,4R,5S)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046716
4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159583
4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-fluoro-1-methylazetidin-3-yl)methoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 167221260
4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(1-methylimidazol-2-yl)methoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 167221149
4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047148
4-[[(2S,3S,4R,5R)-3-(5-deuterio-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047029
(2S,3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170407687
4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535697
4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 170349408

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 166159521) is 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COCC(CO)COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is IEROIFGYHDMICJ-QMBQBVCXSA-N. The full InChI is InChI=1S/C25H28F5N3O6/c1-12-18(15-4-5-16(26)19(27)20(15)38-11-13(9-34)10-37-3)21(39-24(12,2)25(28,29)30)23(36)33-14-6-7-32-17(8-14)22(31)35/h4-8,12-13,18,21,34H,9-11H2,1-3H3,(H2,31,35)(H,32,33,36)/t12-,13?,18-,21+,24+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 561.50 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(hydroxymethyl)-3-methoxypropoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166159521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).