(2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine

C21H20FN5O — CID 45481736

IUPAC(2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(F)c4)c3)cc12
InChIInChI=1S/C21H20FN5O/c1-13-19-8-20(25-11-21(19)27-26-13)15-7-18(10-24-9-15)28-12-17(23)6-14-3-2-4-16(22)5-14/h2-5,7-11,17H,6,12,23H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyOXYFHDIOBFTPQV-KRWDZBQOSA-N
MW377.42 g/mol
LogP3.42
Rot. Bonds6

About (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 45481736) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID45481736
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name(2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(F)c4)c3)cc12
InChIInChI=1S/C21H20FN5O/c1-13-19-8-20(25-11-21(19)27-26-13)15-7-18(10-24-9-15)28-12-17(23)6-14-3-2-4-16(22)5-14/h2-5,7-11,17H,6,12,23H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyOXYFHDIOBFTPQV-KRWDZBQOSA-N
XLogP3.42
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 45481736) is (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(F)c4)c3)cc12.
What is the InChIKey of (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is OXYFHDIOBFTPQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-13-19-8-20(25-11-21(19)27-26-13)15-7-18(10-24-9-15)28-12-17(23)6-14-3-2-4-16(22)5-14/h2-5,7-11,17H,6,12,23H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 377.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-fluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 45481736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).