5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid

C22H20F6N2O5 — CID 166160650

IUPAC5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCOc1c([C@@H]2C(C(=O)Nc3ccc(C(=O)O)nc3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C(F)F
InChIInChI=1S/C22H20F6N2O5/c1-9-14(11-5-6-12(23)15(18(24)25)16(11)34-3)17(35-21(9,2)22(26,27)28)19(31)30-10-4-7-13(20(32)33)29-8-10/h4-9,14,17-18H,1-3H3,(H,30,31)(H,32,33)/t9-,14-,17?,21+/m1/s1
InChIKeyOZOYSTRSWMOYDE-WYHUKKHGSA-N
MW506.40 g/mol
LogP4.94
Rot. Bonds6

About 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid

5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 166160650) has the molecular formula C22H20F6N2O5 and a molecular weight of 506.40 g/mol. Its IUPAC name is 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID166160650
Molecular FormulaC22H20F6N2O5
Molecular Weight506.40 g/mol
Exact Mass506.13
IUPAC Name5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCOc1c([C@@H]2C(C(=O)Nc3ccc(C(=O)O)nc3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C(F)F
InChIInChI=1S/C22H20F6N2O5/c1-9-14(11-5-6-12(23)15(18(24)25)16(11)34-3)17(35-21(9,2)22(26,27)28)19(31)30-10-4-7-13(20(32)33)29-8-10/h4-9,14,17-18H,1-3H3,(H,30,31)(H,32,33)/t9-,14-,17?,21+/m1/s1
InChIKeyOZOYSTRSWMOYDE-WYHUKKHGSA-N
XLogP4.94
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid (CID 166160650) is 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid is COc1c([C@@H]2C(C(=O)Nc3ccc(C(=O)O)nc3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C(F)F.
What is the InChIKey of 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is OZOYSTRSWMOYDE-WYHUKKHGSA-N. The full InChI is InChI=1S/C22H20F6N2O5/c1-9-14(11-5-6-12(23)15(18(24)25)16(11)34-3)17(35-21(9,2)22(26,27)28)19(31)30-10-4-7-13(20(32)33)29-8-10/h4-9,14,17-18H,1-3H3,(H,30,31)(H,32,33)/t9-,14-,17?,21+/m1/s1.
What are the key properties of 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid?
5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 506.40 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166160650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).