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

C22H22FN5O — CID 45481743

IUPAC(2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1cc(C[C@H](N)COc2cncc(-c3cc4c(C)[nH]nc4cn3)c2)ccc1F
InChIInChI=1S/C22H22FN5O/c1-13-5-15(3-4-20(13)23)6-17(24)12-29-18-7-16(9-25-10-18)21-8-19-14(2)27-28-22(19)11-26-21/h3-5,7-11,17H,6,12,24H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyFBUXWNVDUZTLKE-KRWDZBQOSA-N
MW391.45 g/mol
LogP3.72
Rot. Bonds6

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

(2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 45481743) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID45481743
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name(2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1cc(C[C@H](N)COc2cncc(-c3cc4c(C)[nH]nc4cn3)c2)ccc1F
InChIInChI=1S/C22H22FN5O/c1-13-5-15(3-4-20(13)23)6-17(24)12-29-18-7-16(9-25-10-18)21-8-19-14(2)27-28-22(19)11-26-21/h3-5,7-11,17H,6,12,24H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyFBUXWNVDUZTLKE-KRWDZBQOSA-N
XLogP3.72
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 45481743) is (2S)-1-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1cc(C[C@H](N)COc2cncc(-c3cc4c(C)[nH]nc4cn3)c2)ccc1F.
What is the InChIKey of (2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is FBUXWNVDUZTLKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-13-5-15(3-4-20(13)23)6-17(24)12-29-18-7-16(9-25-10-18)21-8-19-14(2)27-28-22(19)11-26-21/h3-5,7-11,17H,6,12,24H2,1-2H3,(H,27,28)/t17-/m0/s1.
What are the key properties of (2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 391.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluoro-3-methylphenyl)-3-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 45481743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).