4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C18H18F3N5S — CID 24826084

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2CC3CCCNC3C2)c2sc3cc(C(F)(F)F)ccc3c2n1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)10-3-4-11-13(6-10)27-15-14(11)24-17(22)25-16(15)26-7-9-2-1-5-23-12(9)8-26/h3-4,6,9,12,23H,1-2,5,7-8H2,(H2,22,24,25)
InChIKeyJKHDRBCVRNMMSK-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.63
Rot. Bonds1

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 24826084) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID24826084
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2CC3CCCNC3C2)c2sc3cc(C(F)(F)F)ccc3c2n1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)10-3-4-11-13(6-10)27-15-14(11)24-17(22)25-16(15)26-7-9-2-1-5-23-12(9)8-26/h3-4,6,9,12,23H,1-2,5,7-8H2,(H2,22,24,25)
InChIKeyJKHDRBCVRNMMSK-UHFFFAOYSA-N
XLogP3.63
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 24826084) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is Nc1nc(N2CC3CCCNC3C2)c2sc3cc(C(F)(F)F)ccc3c2n1.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is JKHDRBCVRNMMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c19-18(20,21)10-3-4-11-13(6-10)27-15-14(11)24-17(22)25-16(15)26-7-9-2-1-5-23-12(9)8-26/h3-4,6,9,12,23H,1-2,5,7-8H2,(H2,22,24,25).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 393.44 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24826084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).