7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

C19H18F3N9S — CID 130365209

IUPAC7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2cn(-c3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c2n[nH]nc2n1
InChIInChI=1S/C19H18F3N9S/c20-19(21,22)17-11(10-32-13-7-14(23)25-18-16(13)26-29-27-18)9-31(28-17)12-3-4-15(24-8-12)30-5-1-2-6-30/h3-4,7-9H,1-2,5-6,10H2,(H3,23,25,26,27,29)
InChIKeyJPZCYMXGFIQTIY-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.43
Rot. Bonds5

About 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130365209) has the molecular formula C19H18F3N9S and a molecular weight of 461.48 g/mol. Its IUPAC name is 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130365209
Molecular FormulaC19H18F3N9S
Molecular Weight461.48 g/mol
Exact Mass461.14
IUPAC Name7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2cn(-c3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c2n[nH]nc2n1
InChIInChI=1S/C19H18F3N9S/c20-19(21,22)17-11(10-32-13-7-14(23)25-18-16(13)26-29-27-18)9-31(28-17)12-3-4-15(24-8-12)30-5-1-2-6-30/h3-4,7-9H,1-2,5-6,10H2,(H3,23,25,26,27,29)
InChIKeyJPZCYMXGFIQTIY-UHFFFAOYSA-N
XLogP3.43
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130365209) is 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(SCc2cn(-c3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c2n[nH]nc2n1.
What is the InChIKey of 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is JPZCYMXGFIQTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N9S/c20-19(21,22)17-11(10-32-13-7-14(23)25-18-16(13)26-29-27-18)9-31(28-17)12-3-4-15(24-8-12)30-5-1-2-6-30/h3-4,7-9H,1-2,5-6,10H2,(H3,23,25,26,27,29).
What are the key properties of 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 461.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130365209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).