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

C23H20F2N4O3 — CID 16731509

IUPAC(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc5c4OC(F)(F)O5)c3)cc12
InChIInChI=1S/C23H20F2N4O3/c1-13-19-9-14(5-6-20(19)29-28-13)16-8-18(11-27-10-16)30-12-17(26)7-15-3-2-4-21-22(15)32-23(24,25)31-21/h2-6,8-11,17H,7,12,26H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyFSVCKGGGMXASON-KRWDZBQOSA-N
MW438.43 g/mol
LogP4.20
Rot. Bonds6

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

(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 16731509) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is (2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID16731509
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc5c4OC(F)(F)O5)c3)cc12
InChIInChI=1S/C23H20F2N4O3/c1-13-19-9-14(5-6-20(19)29-28-13)16-8-18(11-27-10-16)30-12-17(26)7-15-3-2-4-21-22(15)32-23(24,25)31-21/h2-6,8-11,17H,7,12,26H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyFSVCKGGGMXASON-KRWDZBQOSA-N
XLogP4.20
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 16731509) is (2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc5c4OC(F)(F)O5)c3)cc12.
What is the InChIKey of (2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is FSVCKGGGMXASON-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c1-13-19-9-14(5-6-20(19)29-28-13)16-8-18(11-27-10-16)30-12-17(26)7-15-3-2-4-21-22(15)32-23(24,25)31-21/h2-6,8-11,17H,7,12,26H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 438.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 16731509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).