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

C21H18F3N5O — CID 16731838

IUPAC(2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESN[C@H](COc1cncc(-c2cc3cn[nH]c3cn2)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)16-3-1-2-13(4-16)5-17(25)12-30-18-6-14(8-26-10-18)19-7-15-9-28-29-20(15)11-27-19/h1-4,6-11,17H,5,12,25H2,(H,28,29)/t17-/m0/s1
InChIKeyOZPLURSGGRWIKB-KRWDZBQOSA-N
MW413.40 g/mol
LogP3.99
Rot. Bonds6

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

(2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 16731838) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is (2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID16731838
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name(2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESN[C@H](COc1cncc(-c2cc3cn[nH]c3cn2)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)16-3-1-2-13(4-16)5-17(25)12-30-18-6-14(8-26-10-18)19-7-15-9-28-29-20(15)11-27-19/h1-4,6-11,17H,5,12,25H2,(H,28,29)/t17-/m0/s1
InChIKeyOZPLURSGGRWIKB-KRWDZBQOSA-N
XLogP3.99
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of (2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 16731838) is (2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine is N[C@H](COc1cncc(-c2cc3cn[nH]c3cn2)c1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is OZPLURSGGRWIKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)16-3-1-2-13(4-16)5-17(25)12-30-18-6-14(8-26-10-18)19-7-15-9-28-29-20(15)11-27-19/h1-4,6-11,17H,5,12,25H2,(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
(2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 413.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 16731838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).