2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol

C28H25FN4O2 — CID 135971439

IUPAC2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)ccc3O)cc12
InChIInChI=1S/C28H25FN4O2/c1-17-23-12-19(7-9-26(23)33-32-17)24-14-22(35-16-21(30)11-18-5-3-2-4-6-18)15-31-28(24)25-13-20(29)8-10-27(25)34/h2-10,12-15,21,34H,11,16,30H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyGRMBXYBGEBAHFY-NRFANRHFSA-N
MW468.53 g/mol
LogP5.39
Rot. Bonds7

About 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol

2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol (PubChem CID 135971439) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol
PubChem CID135971439
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)ccc3O)cc12
InChIInChI=1S/C28H25FN4O2/c1-17-23-12-19(7-9-26(23)33-32-17)24-14-22(35-16-21(30)11-18-5-3-2-4-6-18)15-31-28(24)25-13-20(29)8-10-27(25)34/h2-10,12-15,21,34H,11,16,30H2,1H3,(H,32,33)/t21-/m0/s1
InChIKeyGRMBXYBGEBAHFY-NRFANRHFSA-N
XLogP5.39
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol?
The IUPAC name of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol (CID 135971439) is 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol.
What is the SMILES notation for 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol?
The canonical SMILES for 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)ccc3O)cc12.
What is the InChIKey of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol?
The InChIKey is GRMBXYBGEBAHFY-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-17-23-12-19(7-9-26(23)33-32-17)24-14-22(35-16-21(30)11-18-5-3-2-4-6-18)15-31-28(24)25-13-20(29)8-10-27(25)34/h2-10,12-15,21,34H,11,16,30H2,1H3,(H,32,33)/t21-/m0/s1.
What are the key properties of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol?
2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol has a molecular weight of 468.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol is sourced from PubChem (CID 135971439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).