(2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

C22H20BrFN4O — CID 16731496

IUPAC(2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4F)c3)cc12
InChIInChI=1S/C22H20BrFN4O/c1-13-20-8-14(3-5-22(20)28-27-13)16-7-19(11-26-10-16)29-12-18(25)6-15-2-4-17(23)9-21(15)24/h2-5,7-11,18H,6,12,25H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyFBBATXLXZFQRAQ-SFHVURJKSA-N
MW455.33 g/mol
LogP4.78
Rot. Bonds6

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

(2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 16731496) has the molecular formula C22H20BrFN4O and a molecular weight of 455.33 g/mol. Its IUPAC name is (2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID16731496
Molecular FormulaC22H20BrFN4O
Molecular Weight455.33 g/mol
Exact Mass454.08
IUPAC Name(2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4F)c3)cc12
InChIInChI=1S/C22H20BrFN4O/c1-13-20-8-14(3-5-22(20)28-27-13)16-7-19(11-26-10-16)29-12-18(25)6-15-2-4-17(23)9-21(15)24/h2-5,7-11,18H,6,12,25H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyFBBATXLXZFQRAQ-SFHVURJKSA-N
XLogP4.78
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 16731496) is (2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4F)c3)cc12.
What is the InChIKey of (2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is FBBATXLXZFQRAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20BrFN4O/c1-13-20-8-14(3-5-22(20)28-27-13)16-7-19(11-26-10-16)29-12-18(25)6-15-2-4-17(23)9-21(15)24/h2-5,7-11,18H,6,12,25H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 455.33 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-2-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 16731496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).