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

C29H35N5O2 — CID 16732420

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCC5CCNCC5)c4)c3)cc12
InChIInChI=1S/C29H35N5O2/c1-20-28-16-23(5-6-29(28)34-33-20)24-15-27(18-32-17-24)36-19-25(30)13-22-3-2-4-26(14-22)35-12-9-21-7-10-31-11-8-21/h2-6,14-18,21,25,31H,7-13,19,30H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeyTXQJLFJJIQTNAF-VWLOTQADSA-N
MW485.63 g/mol
LogP4.65
Rot. Bonds10

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

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine (PubChem CID 16732420) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine
PubChem CID16732420
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCC5CCNCC5)c4)c3)cc12
InChIInChI=1S/C29H35N5O2/c1-20-28-16-23(5-6-29(28)34-33-20)24-15-27(18-32-17-24)36-19-25(30)13-22-3-2-4-26(14-22)35-12-9-21-7-10-31-11-8-21/h2-6,14-18,21,25,31H,7-13,19,30H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeyTXQJLFJJIQTNAF-VWLOTQADSA-N
XLogP4.65
TPSA98.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.65
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-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine (CID 16732420) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCC5CCNCC5)c4)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine?
The InChIKey is TXQJLFJJIQTNAF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-20-28-16-23(5-6-29(28)34-33-20)24-15-27(18-32-17-24)36-19-25(30)13-22-3-2-4-26(14-22)35-12-9-21-7-10-31-11-8-21/h2-6,14-18,21,25,31H,7-13,19,30H2,1H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine has a molecular weight of 485.63 g/mol, XLogP of 4.65, 10 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-(2-piperidin-4-ylethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 16732420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).