2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol

C22H23FN6O2S — CID 54588490

IUPAC2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1nc(C(C)(C)O)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIInChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1
InChIKeyZRJMPUZTCOUGJH-CYBMUJFWSA-N
MW454.53 g/mol
LogP4.18
Rot. Bonds6

About 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol

2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 54588490) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol
PubChem CID54588490
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol
SMILESCc1nc(C(C)(C)O)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIInChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1
InChIKeyZRJMPUZTCOUGJH-CYBMUJFWSA-N
XLogP4.18
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol (CID 54588490) is 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol is Cc1nc(C(C)(C)O)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1.
What is the InChIKey of 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is ZRJMPUZTCOUGJH-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1.
What are the key properties of 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol?
2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 454.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 54588490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).