4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C22H22F5N3O3 — CID 169047148

IUPAC4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCCc1c([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/C22H22F5N3O3/c1-4-12-13(5-6-14(23)17(12)24)16-10(2)21(3,22(25,26)27)33-18(16)20(32)30-11-7-8-29-15(9-11)19(28)31/h5-10,16,18H,4H2,1-3H3,(H2,28,31)(H,29,30,32)/t10-,16+,18+,21+/m1/s1
InChIKeyUHEWGXOJACIRBB-RKGJYOKSSA-N
MW471.43 g/mol
LogP4.10
Rot. Bonds5

About 4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 169047148) has the molecular formula C22H22F5N3O3 and a molecular weight of 471.43 g/mol. Its IUPAC name is 4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID169047148
Molecular FormulaC22H22F5N3O3
Molecular Weight471.43 g/mol
Exact Mass471.16
IUPAC Name4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCCc1c([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/C22H22F5N3O3/c1-4-12-13(5-6-14(23)17(12)24)16-10(2)21(3,22(25,26)27)33-18(16)20(32)30-11-7-8-29-15(9-11)19(28)31/h5-10,16,18H,4H2,1-3H3,(H2,28,31)(H,29,30,32)/t10-,16+,18+,21+/m1/s1
InChIKeyUHEWGXOJACIRBB-RKGJYOKSSA-N
XLogP4.10
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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,4R,5R)-3-(4-fluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047186
4-[[(2S,3S,4R,5R)-3-(3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046977
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
4-[[(2R,3S,4R,5S)-4,5-dimethyl-3-(1,1,7-trifluoro-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159282
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-[[(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
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
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,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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 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) is 4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is CCc1c([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-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is UHEWGXOJACIRBB-RKGJYOKSSA-N. The full InChI is InChI=1S/C22H22F5N3O3/c1-4-12-13(5-6-14(23)17(12)24)16-10(2)21(3,22(25,26)27)33-18(16)20(32)30-11-7-8-29-15(9-11)19(28)31/h5-10,16,18H,4H2,1-3H3,(H2,28,31)(H,29,30,32)/t10-,16+,18+,21+/m1/s1.
What are the key properties of 4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 471.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 169047148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).