2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol

C28H24F2N4O2 — CID 135971440

IUPAC2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12
InChIInChI=1S/C28H24F2N4O2/c1-16-22-10-18(7-8-26(22)34-33-16)23-13-21(36-15-20(31)9-17-5-3-2-4-6-17)14-32-27(23)24-11-19(29)12-25(30)28(24)35/h2-8,10-14,20,35H,9,15,31H2,1H3,(H,33,34)/t20-/m0/s1
InChIKeyLFIQHSLBOKNHLT-FQEVSTJZSA-N
MW486.52 g/mol
LogP5.53
Rot. Bonds7

About 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol

2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol (PubChem CID 135971440) has the molecular formula C28H24F2N4O2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol.

Molecular Properties

Compound Name2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol
PubChem CID135971440
Molecular FormulaC28H24F2N4O2
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12
InChIInChI=1S/C28H24F2N4O2/c1-16-22-10-18(7-8-26(22)34-33-16)23-13-21(36-15-20(31)9-17-5-3-2-4-6-17)14-32-27(23)24-11-19(29)12-25(30)28(24)35/h2-8,10-14,20,35H,9,15,31H2,1H3,(H,33,34)/t20-/m0/s1
InChIKeyLFIQHSLBOKNHLT-FQEVSTJZSA-N
XLogP5.53
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.53
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]-4,6-difluorophenol?
The IUPAC name of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol (CID 135971440) is 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol.
What is the SMILES notation for 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol?
The canonical SMILES for 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12.
What is the InChIKey of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol?
The InChIKey is LFIQHSLBOKNHLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24F2N4O2/c1-16-22-10-18(7-8-26(22)34-33-16)23-13-21(36-15-20(31)9-17-5-3-2-4-6-17)14-32-27(23)24-11-19(29)12-25(30)28(24)35/h2-8,10-14,20,35H,9,15,31H2,1H3,(H,33,34)/t20-/m0/s1.
What are the key properties of 2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol?
2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4,6-difluorophenol has a molecular weight of 486.52 g/mol, XLogP of 5.53, 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]-4,6-difluorophenol is sourced from PubChem (CID 135971440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).