3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine

C20H23F3N6O3S — CID 135188710

About 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 135188710) has the molecular formula C20H23F3N6O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine
• PubChem CID: 135188710
• Molecular Formula: C20H23F3N6O3S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.15
• IUPAC Name: 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine
• SMILES: Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CS4(=O)=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F
• InChI: InChI=1S/C20H23F3N6O3S/c21-12-3-4-28(8-12)20-26-15(11-5-16(32-19(22)23)18(24)25-7-11)6-17(27-20)29-9-14-2-1-13(29)10-33(14,30)31/h5-7,12-14,19H,1-4,8-10H2,(H2,24,25)/t12-,13+,14+/m1/s1
• InChIKey: VJIXSOLFYFJSNS-RDBSUJKOSA-N
• XLogP: 2.04
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine?

The IUPAC name of 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine (CID 135188710) is 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine.

What is the SMILES notation for 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine?

The canonical SMILES for 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CS4(=O)=O)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F.

What is the InChIKey of 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine?

The InChIKey is VJIXSOLFYFJSNS-RDBSUJKOSA-N. The full InChI is InChI=1S/C20H23F3N6O3S/c21-12-3-4-28(8-12)20-26-15(11-5-16(32-19(22)23)18(24)25-7-11)6-17(27-20)29-9-14-2-1-13(29)10-33(14,30)31/h5-7,12-14,19H,1-4,8-10H2,(H2,24,25)/t12-,13+,14+/m1/s1.

What are the key properties of 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine?

3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 484.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 135188710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).