3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine

C19H20F4N6O3S — CID 123772781

IUPAC3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3CC4CC3CS4(=O)=O)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C19H20F4N6O3S/c20-17(21)32-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-33(12,30)31)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)
InChIKeyGNHOWJFKPLERAP-UHFFFAOYSA-N
MW488.47 g/mol
LogP1.94
Rot. Bonds5

About 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine (PubChem CID 123772781) has the molecular formula C19H20F4N6O3S and a molecular weight of 488.47 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine
PubChem CID123772781
Molecular FormulaC19H20F4N6O3S
Molecular Weight488.47 g/mol
Exact Mass488.13
IUPAC Name3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3CC4CC3CS4(=O)=O)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C19H20F4N6O3S/c20-17(21)32-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-33(12,30)31)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)
InChIKeyGNHOWJFKPLERAP-UHFFFAOYSA-N
XLogP1.94
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine (CID 123772781) is 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine is Nc1ncc(-c2cc(N3CC4CC3CS4(=O)=O)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is GNHOWJFKPLERAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N6O3S/c20-17(21)32-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-33(12,30)31)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25).
What are the key properties of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 488.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 123772781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).