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

C24H23F5N2O5 — CID 177357772

IUPAC4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OC2CCC2)[C@H](C(=O)Nc2ccnc(C(=O)O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C24H23F5N2O5/c1-11-17(14-6-7-15(25)18(26)19(14)35-13-4-3-5-13)20(36-23(11,2)24(27,28)29)21(32)31-12-8-9-30-16(10-12)22(33)34/h6-11,13,17,20H,3-5H2,1-2H3,(H,33,34)(H,30,31,32)/t11-,17-,20+,23+/m0/s1
InChIKeyACYGDARGNRYTNN-LBOCZGAHSA-N
MW514.45 g/mol
LogP5.07
Rot. Bonds6

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

4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 177357772) has the molecular formula C24H23F5N2O5 and a molecular weight of 514.45 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID177357772
Molecular FormulaC24H23F5N2O5
Molecular Weight514.45 g/mol
Exact Mass514.15
IUPAC Name4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OC2CCC2)[C@H](C(=O)Nc2ccnc(C(=O)O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C24H23F5N2O5/c1-11-17(14-6-7-15(25)18(26)19(14)35-13-4-3-5-13)20(36-23(11,2)24(27,28)29)21(32)31-12-8-9-30-16(10-12)22(33)34/h6-11,13,17,20H,3-5H2,1-2H3,(H,33,34)(H,30,31,32)/t11-,17-,20+,23+/m0/s1
InChIKeyACYGDARGNRYTNN-LBOCZGAHSA-N
XLogP5.07
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid (CID 177357772) is 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid is C[C@H]1[C@@H](c2ccc(F)c(F)c2OC2CCC2)[C@H](C(=O)Nc2ccnc(C(=O)O)c2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is ACYGDARGNRYTNN-LBOCZGAHSA-N. The full InChI is InChI=1S/C24H23F5N2O5/c1-11-17(14-6-7-15(25)18(26)19(14)35-13-4-3-5-13)20(36-23(11,2)24(27,28)29)21(32)31-12-8-9-30-16(10-12)22(33)34/h6-11,13,17,20H,3-5H2,1-2H3,(H,33,34)(H,30,31,32)/t11-,17-,20+,23+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid?
4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 514.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 177357772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).