3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol

C23H26FN7O3 — CID 54588447

IUPAC3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
SMILESCc1nn(CC(O)CO)c(C)c1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIInChI=1S/C23H26FN7O3/c1-13-22(14(2)30(29-13)11-18(33)12-32)16-8-21(23(25)26-10-16)34-15(3)19-9-17(24)4-5-20(19)31-27-6-7-28-31/h4-10,15,18,32-33H,11-12H2,1-3H3,(H2,25,26)/t15-,18?/m1/s1
InChIKeyRPQPXSGEDORKRP-NNJIEVJOSA-N
MW467.51 g/mol
LogP2.36
Rot. Bonds8

About 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol

3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol (PubChem CID 54588447) has the molecular formula C23H26FN7O3 and a molecular weight of 467.51 g/mol. Its IUPAC name is 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
PubChem CID54588447
Molecular FormulaC23H26FN7O3
Molecular Weight467.51 g/mol
Exact Mass467.21
IUPAC Name3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
SMILESCc1nn(CC(O)CO)c(C)c1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIInChI=1S/C23H26FN7O3/c1-13-22(14(2)30(29-13)11-18(33)12-32)16-8-21(23(25)26-10-16)34-15(3)19-9-17(24)4-5-20(19)31-27-6-7-28-31/h4-10,15,18,32-33H,11-12H2,1-3H3,(H2,25,26)/t15-,18?/m1/s1
InChIKeyRPQPXSGEDORKRP-NNJIEVJOSA-N
XLogP2.36
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol (CID 54588447) is 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol is Cc1nn(CC(O)CO)c(C)c1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1.
What is the InChIKey of 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
The InChIKey is RPQPXSGEDORKRP-NNJIEVJOSA-N. The full InChI is InChI=1S/C23H26FN7O3/c1-13-22(14(2)30(29-13)11-18(33)12-32)16-8-21(23(25)26-10-16)34-15(3)19-9-17(24)4-5-20(19)31-27-6-7-28-31/h4-10,15,18,32-33H,11-12H2,1-3H3,(H2,25,26)/t15-,18?/m1/s1.
What are the key properties of 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 467.51 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 54588447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).