(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine

C28H33N5O2 — CID 16731663

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12
InChIInChI=1S/C28H33N5O2/c1-19-27-14-22(5-6-28(27)33-32-19)23-13-26(16-31-15-23)35-18-24(29)11-21-3-2-4-25(12-21)34-17-20-7-9-30-10-8-20/h2-6,12-16,20,24,30H,7-11,17-18,29H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyONYHXSRUAIWPON-DEOSSOPVSA-N
MW471.61 g/mol
LogP4.26
Rot. Bonds9

About (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine (PubChem CID 16731663) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine
PubChem CID16731663
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12
InChIInChI=1S/C28H33N5O2/c1-19-27-14-22(5-6-28(27)33-32-19)23-13-26(16-31-15-23)35-18-24(29)11-21-3-2-4-25(12-21)34-17-20-7-9-30-10-8-20/h2-6,12-16,20,24,30H,7-11,17-18,29H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyONYHXSRUAIWPON-DEOSSOPVSA-N
XLogP4.26
TPSA98.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine (CID 16731663) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine?
The InChIKey is ONYHXSRUAIWPON-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19-27-14-22(5-6-28(27)33-32-19)23-13-26(16-31-15-23)35-18-24(29)11-21-3-2-4-25(12-21)34-17-20-7-9-30-10-8-20/h2-6,12-16,20,24,30H,7-11,17-18,29H2,1H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine has a molecular weight of 471.61 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(piperidin-4-ylmethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 16731663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).