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

C20H22F4N6O3S — CID 135188754

IUPAC3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CS4(=O)=O)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H22F4N6O3S/c21-18(22)33-15-5-11(7-26-17(15)25)14-6-16(28-19(27-14)29-4-3-20(23,24)10-29)30-8-13-2-1-12(30)9-34(13,31)32/h5-7,12-13,18H,1-4,8-10H2,(H2,25,26)/t12-,13-/m0/s1
InChIKeyNATAEKQIZOGDKP-STQMWFEESA-N
MW502.49 g/mol
LogP2.33
Rot. Bonds5

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

3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 135188754) has the molecular formula C20H22F4N6O3S and a molecular weight of 502.49 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine
PubChem CID135188754
Molecular FormulaC20H22F4N6O3S
Molecular Weight502.49 g/mol
Exact Mass502.14
IUPAC Name3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CS4(=O)=O)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H22F4N6O3S/c21-18(22)33-15-5-11(7-26-17(15)25)14-6-16(28-19(27-14)29-4-3-20(23,24)10-29)30-8-13-2-1-12(30)9-34(13,31)32/h5-7,12-13,18H,1-4,8-10H2,(H2,25,26)/t12-,13-/m0/s1
InChIKeyNATAEKQIZOGDKP-STQMWFEESA-N
XLogP2.33
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-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-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine (CID 135188754) is 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CS4(=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-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is NATAEKQIZOGDKP-STQMWFEESA-N. The full InChI is InChI=1S/C20H22F4N6O3S/c21-18(22)33-15-5-11(7-26-17(15)25)14-6-16(28-19(27-14)29-4-3-20(23,24)10-29)30-8-13-2-1-12(30)9-34(13,31)32/h5-7,12-13,18H,1-4,8-10H2,(H2,25,26)/t12-,13-/m0/s1.
What are the key properties of 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 502.49 g/mol, XLogP of 2.33, 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-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 135188754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).