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

C35H31FN4O2 — CID 11678484

IUPAC(2S)-1-[[6-[3-[(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-c3cccc(OCc4cccc(F)c4)c3)cc12
InChIInChI=1S/C35H31FN4O2/c1-23-32-18-26(13-14-34(32)40-39-23)33-19-31(42-22-29(37)16-24-7-3-2-4-8-24)20-38-35(33)27-10-6-12-30(17-27)41-21-25-9-5-11-28(36)15-25/h2-15,17-20,29H,16,21-22,37H2,1H3,(H,39,40)/t29-/m0/s1
InChIKeyPLSSMWPSROBKML-LJAQVGFWSA-N
MW558.66 g/mol
LogP7.27
Rot. Bonds10

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

(2S)-1-[[6-[3-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 11678484) has the molecular formula C35H31FN4O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is (2S)-1-[[6-[3-[(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-[3-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID11678484
Molecular FormulaC35H31FN4O2
Molecular Weight558.66 g/mol
Exact Mass558.24
IUPAC Name(2S)-1-[[6-[3-[(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-c3cccc(OCc4cccc(F)c4)c3)cc12
InChIInChI=1S/C35H31FN4O2/c1-23-32-18-26(13-14-34(32)40-39-23)33-19-31(42-22-29(37)16-24-7-3-2-4-8-24)20-38-35(33)27-10-6-12-30(17-27)41-21-25-9-5-11-28(36)15-25/h2-15,17-20,29H,16,21-22,37H2,1H3,(H,39,40)/t29-/m0/s1
InChIKeyPLSSMWPSROBKML-LJAQVGFWSA-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-[3-[(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-[3-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 11678484) is (2S)-1-[[6-[3-[(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-[3-[(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-[3-[(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-c3cccc(OCc4cccc(F)c4)c3)cc12.
What is the InChIKey of (2S)-1-[[6-[3-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is PLSSMWPSROBKML-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H31FN4O2/c1-23-32-18-26(13-14-34(32)40-39-23)33-19-31(42-22-29(37)16-24-7-3-2-4-8-24)20-38-35(33)27-10-6-12-30(17-27)41-21-25-9-5-11-28(36)15-25/h2-15,17-20,29H,16,21-22,37H2,1H3,(H,39,40)/t29-/m0/s1.
What are the key properties of (2S)-1-[[6-[3-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[6-[3-[(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-[3-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 11678484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).