(2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

C22H21ClN4O — CID 16731991

IUPAC(2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Cl)c4)c3)cc12
InChIInChI=1S/C22H21ClN4O/c1-14-21-10-16(5-6-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-3-2-4-18(23)7-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyNJPWCTYVEJIQBM-IBGZPJMESA-N
MW392.89 g/mol
LogP4.54
Rot. Bonds6

About (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 16731991) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID16731991
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name(2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Cl)c4)c3)cc12
InChIInChI=1S/C22H21ClN4O/c1-14-21-10-16(5-6-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-3-2-4-18(23)7-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyNJPWCTYVEJIQBM-IBGZPJMESA-N
XLogP4.54
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 16731991) is (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Cl)c4)c3)cc12.
What is the InChIKey of (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is NJPWCTYVEJIQBM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-14-21-10-16(5-6-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-3-2-4-18(23)7-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 392.89 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 16731991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).