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

C21H17ClF3N5O — CID 16732276

IUPAC(2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESN[C@H](COc1cncc(-c2cc3c(Cl)[nH]nc3cn2)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N5O/c22-20-17-7-18(28-10-19(17)29-30-20)13-6-16(9-27-8-13)31-11-15(26)5-12-2-1-3-14(4-12)21(23,24)25/h1-4,6-10,15H,5,11,26H2,(H,29,30)/t15-/m0/s1
InChIKeyWHPGUDAVAIYVRR-HNNXBMFYSA-N
MW447.85 g/mol
LogP4.64
Rot. Bonds6

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

(2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 16732276) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is (2S)-1-[[5-(3-chloro-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-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID16732276
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name(2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESN[C@H](COc1cncc(-c2cc3c(Cl)[nH]nc3cn2)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N5O/c22-20-17-7-18(28-10-19(17)29-30-20)13-6-16(9-27-8-13)31-11-15(26)5-12-2-1-3-14(4-12)21(23,24)25/h1-4,6-10,15H,5,11,26H2,(H,29,30)/t15-/m0/s1
InChIKeyWHPGUDAVAIYVRR-HNNXBMFYSA-N
XLogP4.64
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.64
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-chloro-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-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 16732276) is (2S)-1-[[5-(3-chloro-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-chloro-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-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine is N[C@H](COc1cncc(-c2cc3c(Cl)[nH]nc3cn2)c1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is WHPGUDAVAIYVRR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O/c22-20-17-7-18(28-10-19(17)29-30-20)13-6-16(9-27-8-13)31-11-15(26)5-12-2-1-3-14(4-12)21(23,24)25/h1-4,6-10,15H,5,11,26H2,(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
(2S)-1-[[5-(3-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 447.85 g/mol, XLogP of 4.64, 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-chloro-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 16732276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).