(2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine

C35H31FN4O2 — CID 11534165

IUPAC(2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3OCc3cccc(F)c3)cc12
InChIInChI=1S/C35H31FN4O2/c1-23-31-18-26(14-15-33(31)40-39-23)32-19-29(41-22-28(37)17-24-8-3-2-4-9-24)20-38-35(32)30-12-5-6-13-34(30)42-21-25-10-7-11-27(36)16-25/h2-16,18-20,28H,17,21-22,37H2,1H3,(H,39,40)/t28-/m0/s1
InChIKeyOMEXARDQTFLKFX-NDEPHWFRSA-N
MW558.66 g/mol
LogP7.27
Rot. Bonds10

About (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine

(2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 11534165) has the molecular formula C35H31FN4O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID11534165
Molecular FormulaC35H31FN4O2
Molecular Weight558.66 g/mol
Exact Mass558.24
IUPAC Name(2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3OCc3cccc(F)c3)cc12
InChIInChI=1S/C35H31FN4O2/c1-23-31-18-26(14-15-33(31)40-39-23)32-19-29(41-22-28(37)17-24-8-3-2-4-9-24)20-38-35(32)30-12-5-6-13-34(30)42-21-25-10-7-11-27(36)16-25/h2-16,18-20,28H,17,21-22,37H2,1H3,(H,39,40)/t28-/m0/s1
InChIKeyOMEXARDQTFLKFX-NDEPHWFRSA-N
XLogP7.27
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 11534165) is (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccccc3OCc3cccc(F)c3)cc12.
What is the InChIKey of (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is OMEXARDQTFLKFX-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H31FN4O2/c1-23-31-18-26(14-15-33(31)40-39-23)32-19-29(41-22-28(37)17-24-8-3-2-4-9-24)20-38-35(32)30-12-5-6-13-34(30)42-21-25-10-7-11-27(36)16-25/h2-16,18-20,28H,17,21-22,37H2,1H3,(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 558.66 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 11534165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).