(2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

C22H19BrF2N4O — CID 16731498

IUPAC(2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cc(F)cc4Br)c3)cc12
InChIInChI=1S/C22H19BrF2N4O/c1-12-18-5-13(2-3-22(18)29-28-12)14-4-17(10-27-9-14)30-11-16(26)8-19-20(23)6-15(24)7-21(19)25/h2-7,9-10,16H,8,11,26H2,1H3,(H,28,29)/t16-/m0/s1
InChIKeyBDYNXLQQBLVTRW-INIZCTEOSA-N
MW473.32 g/mol
LogP4.92
Rot. Bonds6

About (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 16731498) has the molecular formula C22H19BrF2N4O and a molecular weight of 473.32 g/mol. Its IUPAC name is (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID16731498
Molecular FormulaC22H19BrF2N4O
Molecular Weight473.32 g/mol
Exact Mass472.07
IUPAC Name(2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cc(F)cc4Br)c3)cc12
InChIInChI=1S/C22H19BrF2N4O/c1-12-18-5-13(2-3-22(18)29-28-12)14-4-17(10-27-9-14)30-11-16(26)8-19-20(23)6-15(24)7-21(19)25/h2-7,9-10,16H,8,11,26H2,1H3,(H,28,29)/t16-/m0/s1
InChIKeyBDYNXLQQBLVTRW-INIZCTEOSA-N
XLogP4.92
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 16731498) is (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cc(F)cc4Br)c3)cc12.
What is the InChIKey of (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is BDYNXLQQBLVTRW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19BrF2N4O/c1-12-18-5-13(2-3-22(18)29-28-12)14-4-17(10-27-9-14)30-11-16(26)8-19-20(23)6-15(24)7-21(19)25/h2-7,9-10,16H,8,11,26H2,1H3,(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 473.32 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromo-4,6-difluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 16731498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).