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

C21H19F2N5O — CID 16731841

IUPAC(2S)-1-(2,3-difluorophenyl)-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)c4F)c3)cc12
InChIInChI=1S/C21H19F2N5O/c1-12-17-7-19(26-10-20(17)28-27-12)14-6-16(9-25-8-14)29-11-15(24)5-13-3-2-4-18(22)21(13)23/h2-4,6-10,15H,5,11,24H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyYHOBLDNPLJTSDM-HNNXBMFYSA-N
MW395.41 g/mol
LogP3.56
Rot. Bonds6

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

(2S)-1-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 16731841) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is (2S)-1-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID16731841
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(2S)-1-(2,3-difluorophenyl)-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)c4F)c3)cc12
InChIInChI=1S/C21H19F2N5O/c1-12-17-7-19(26-10-20(17)28-27-12)14-6-16(9-25-8-14)29-11-15(24)5-13-3-2-4-18(22)21(13)23/h2-4,6-10,15H,5,11,24H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyYHOBLDNPLJTSDM-HNNXBMFYSA-N
XLogP3.56
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 16731841) is (2S)-1-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(2,3-difluorophenyl)-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)c4F)c3)cc12.
What is the InChIKey of (2S)-1-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is YHOBLDNPLJTSDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-12-17-7-19(26-10-20(17)28-27-12)14-6-16(9-25-8-14)29-11-15(24)5-13-3-2-4-18(22)21(13)23/h2-4,6-10,15H,5,11,24H2,1H3,(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-1-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 395.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-difluorophenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 16731841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).