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

C22H20F3N5O — CID 11327794

IUPAC(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12
InChIInChI=1S/C22H20F3N5O/c1-13-19-8-20(28-11-21(19)30-29-13)15-7-18(10-27-9-15)31-12-17(26)6-14-3-2-4-16(5-14)22(23,24)25/h2-5,7-11,17H,6,12,26H2,1H3,(H,29,30)/t17-/m0/s1
InChIKeyUMTWTCVTRDYHQQ-KRWDZBQOSA-N
MW427.43 g/mol
LogP4.30
Rot. Bonds6

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

(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 11327794) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID11327794
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12
InChIInChI=1S/C22H20F3N5O/c1-13-19-8-20(28-11-21(19)30-29-13)15-7-18(10-27-9-15)31-12-17(26)6-14-3-2-4-16(5-14)22(23,24)25/h2-5,7-11,17H,6,12,26H2,1H3,(H,29,30)/t17-/m0/s1
InChIKeyUMTWTCVTRDYHQQ-KRWDZBQOSA-N
XLogP4.30
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 11327794) is (2S)-1-[[5-(3-methyl-2H-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-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine is Cc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is UMTWTCVTRDYHQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-13-19-8-20(28-11-21(19)30-29-13)15-7-18(10-27-9-15)31-12-17(26)6-14-3-2-4-16(5-14)22(23,24)25/h2-5,7-11,17H,6,12,26H2,1H3,(H,29,30)/t17-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 427.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 11327794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).