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

C28H26N4O2 — CID 11518055

IUPAC3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccc(O)c3)cc12
InChIInChI=1S/C28H26N4O2/c1-18-25-14-20(10-11-27(25)32-31-18)26-15-24(16-30-28(26)21-8-5-9-23(33)13-21)34-17-22(29)12-19-6-3-2-4-7-19/h2-11,13-16,22,33H,12,17,29H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyDGGUKZUZMYVZMB-QFIPXVFZSA-N
MW450.54 g/mol
LogP5.25
Rot. Bonds7

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

3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol (PubChem CID 11518055) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol
PubChem CID11518055
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccc(O)c3)cc12
InChIInChI=1S/C28H26N4O2/c1-18-25-14-20(10-11-27(25)32-31-18)26-15-24(16-30-28(26)21-8-5-9-23(33)13-21)34-17-22(29)12-19-6-3-2-4-7-19/h2-11,13-16,22,33H,12,17,29H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyDGGUKZUZMYVZMB-QFIPXVFZSA-N
XLogP5.25
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol?
The IUPAC name of 3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol (CID 11518055) is 3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol.
What is the SMILES notation for 3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol?
The canonical SMILES for 3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccc(O)c3)cc12.
What is the InChIKey of 3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol?
The InChIKey is DGGUKZUZMYVZMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-18-25-14-20(10-11-27(25)32-31-18)26-15-24(16-30-28(26)21-8-5-9-23(33)13-21)34-17-22(29)12-19-6-3-2-4-7-19/h2-11,13-16,22,33H,12,17,29H2,1H3,(H,31,32)/t22-/m0/s1.
What are the key properties of 3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol?
3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol has a molecular weight of 450.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol is sourced from PubChem (CID 11518055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).