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

C22H21IN4O — CID 16733025

IUPAC(2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(I)c4)c3)cc12
InChIInChI=1S/C22H21IN4O/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
InChIKeyFSLZSZADDNCEFZ-IBGZPJMESA-N
MW484.34 g/mol
LogP4.49
Rot. Bonds6

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

(2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 16733025) has the molecular formula C22H21IN4O and a molecular weight of 484.34 g/mol. Its IUPAC name is (2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID16733025
Molecular FormulaC22H21IN4O
Molecular Weight484.34 g/mol
Exact Mass484.08
IUPAC Name(2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(I)c4)c3)cc12
InChIInChI=1S/C22H21IN4O/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
InChIKeyFSLZSZADDNCEFZ-IBGZPJMESA-N
XLogP4.49
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

A-443654
CID 10172943
Abt-107
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A-674563
CID 11314340
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CID 11610553
(2s)-1-{[6-Furan-3-Yl-5-(3-Methyl-2h-Indazol-5-Yl)pyridin-3-Yl]oxy}-3-(1h-Indol-3-Yl)propan-2-Amine
CID 46225540
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
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3-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
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3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-chloro-1H-indazole
CID 23647431

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 16733025) is (2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(I)c4)c3)cc12.
What is the InChIKey of (2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is FSLZSZADDNCEFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21IN4O/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-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 484.34 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-iodophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 16733025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).