3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid

C27H25F3N2O5 — CID 159504473

IUPAC3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid
SMILESC[C@@H]1C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)O[C@H](C)[C@@]1(C)O
InChIInChI=1S/C27H25F3N2O5/c1-13-8-23(37-14(2)27(13,3)36)17-6-7-31-12-16(17)11-22(33)21-5-4-18(28)25(32-21)24-19(29)9-15(26(34)35)10-20(24)30/h4-7,9-10,12-14,23,36H,8,11H2,1-3H3,(H,34,35)/t13-,14-,23-,27+/m1/s1
InChIKeyLZUPFJWPHJICSF-RLLNEMGISA-N
MW514.50 g/mol
LogP4.92
Rot. Bonds6

About 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid

3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid (PubChem CID 159504473) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid
PubChem CID159504473
Molecular FormulaC27H25F3N2O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Name3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid
SMILESC[C@@H]1C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)O[C@H](C)[C@@]1(C)O
InChIInChI=1S/C27H25F3N2O5/c1-13-8-23(37-14(2)27(13,3)36)17-6-7-31-12-16(17)11-22(33)21-5-4-18(28)25(32-21)24-19(29)9-15(26(34)35)10-20(24)30/h4-7,9-10,12-14,23,36H,8,11H2,1-3H3,(H,34,35)/t13-,14-,23-,27+/m1/s1
InChIKeyLZUPFJWPHJICSF-RLLNEMGISA-N
XLogP4.92
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-(3-pyridin-2-ylpropanoyl)benzoate;2,2,2-trifluoroacetic acid
CID 177853553
(1,1,1-Trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)pyridin-3-yl]benzoate
CID 22913248
(1,1,1-Trifluoro-3-methoxypropan-2-yl) 4-(5-octylpyridin-2-yl)benzoate
CID 22913300
(1,1,1-Trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)pyridin-3-yl]benzoate
CID 22913363
(3-Ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexylpyridin-2-yl)benzoate
CID 22913375
(1,1,1-Trifluoro-3-propoxypropan-2-yl) 4-(5-hexylpyridin-2-yl)benzoate
CID 22913397
3,3,3-Trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid
CID 22913445
(1,1,1-Trifluoro-3-methoxypropan-2-yl) 4-(5-hexylpyridin-2-yl)benzoate
CID 22913510
(1,1,1-Trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)pyridin-3-yl]benzoate
CID 23198268
N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 56599546
6-(2,6-difluorophenyl)-N-[4-[(2S,4S,5R,6S)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 56600143
6-(2,6-difluorophenyl)-N-[4-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 56600536

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid (CID 159504473) is 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid is C[C@@H]1C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)O[C@H](C)[C@@]1(C)O.
What is the InChIKey of 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid?
The InChIKey is LZUPFJWPHJICSF-RLLNEMGISA-N. The full InChI is InChI=1S/C27H25F3N2O5/c1-13-8-23(37-14(2)27(13,3)36)17-6-7-31-12-16(17)11-22(33)21-5-4-18(28)25(32-21)24-19(29)9-15(26(34)35)10-20(24)30/h4-7,9-10,12-14,23,36H,8,11H2,1-3H3,(H,34,35)/t13-,14-,23-,27+/m1/s1.
What are the key properties of 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid?
3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid has a molecular weight of 514.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-fluoro-6-[2-[4-[(2R,4R,5S,6R)-5-hydroxy-4,5,6-trimethyloxan-2-yl]-3-pyridinyl]acetyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 159504473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).