2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid

C30H23F2N5O5 — CID 123646758

IUPAC2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3cc(F)c(Oc4ncccc4C(=O)O)c(F)c3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C30H23F2N5O5/c1-17-27(34-30(40)41-18(2)19-7-4-3-5-8-19)37(36-35-17)22-12-10-20(11-13-22)21-15-24(31)26(25(32)16-21)42-28-23(29(38)39)9-6-14-33-28/h3-16,18H,1-2H3,(H,34,40)(H,38,39)
InChIKeyYYOCXTPLQIQPQW-UHFFFAOYSA-N
MW571.54 g/mol
LogP6.72
Rot. Bonds8

About 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid

2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 123646758) has the molecular formula C30H23F2N5O5 and a molecular weight of 571.54 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid
PubChem CID123646758
Molecular FormulaC30H23F2N5O5
Molecular Weight571.54 g/mol
Exact Mass571.17
IUPAC Name2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid
SMILESCc1nnn(-c2ccc(-c3cc(F)c(Oc4ncccc4C(=O)O)c(F)c3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C30H23F2N5O5/c1-17-27(34-30(40)41-18(2)19-7-4-3-5-8-19)37(36-35-17)22-12-10-20(11-13-22)21-15-24(31)26(25(32)16-21)42-28-23(29(38)39)9-6-14-33-28/h3-16,18H,1-2H3,(H,34,40)(H,38,39)
InChIKeyYYOCXTPLQIQPQW-UHFFFAOYSA-N
XLogP6.72
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.54
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid
CID 123212181
methyl 2-methyl-2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]propanoate
CID 118060392
3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid
CID 90299033
[(2R)-3-methylbutan-2-yl] N-[5-methyl-3-(4-phenylphenyl)triazol-4-yl]carbamate
CID 141383701
1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118070565
2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid
CID 90298492
4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid
CID 90299116
methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118060202
1-[4-[4-[4-methyl-5-(propan-2-yloxycarbonylamino)triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 72709716
3-fluoro-2-[2-fluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid
CID 90298464
3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid
CID 90298507
[(1R)-1-phenylethyl] N-[3-[4-[4-[1-(dihydroxymethyl)cyclopropyl]phenyl]-2-methoxyphenyl]-5-methyltriazol-4-yl]carbamate
CID 163687683

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid (CID 123646758) is 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid is Cc1nnn(-c2ccc(-c3cc(F)c(Oc4ncccc4C(=O)O)c(F)c3)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid?
The InChIKey is YYOCXTPLQIQPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O5/c1-17-27(34-30(40)41-18(2)19-7-4-3-5-8-19)37(36-35-17)22-12-10-20(11-13-22)21-15-24(31)26(25(32)16-21)42-28-23(29(38)39)9-6-14-33-28/h3-16,18H,1-2H3,(H,34,40)(H,38,39).
What are the key properties of 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid?
2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 571.54 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 123646758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).