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

C21H25F3N6O3S — CID 134505914

IUPAC3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESC[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4CC[C@H]3CS4(=O)=O)n2)C1
InChIInChI=1S/C21H25F3N6O3S/c1-21(24)4-5-29(11-21)20-27-15(12-6-16(33-19(22)23)18(25)26-8-12)7-17(28-20)30-9-14-3-2-13(30)10-34(14,31)32/h6-8,13-14,19H,2-5,9-11H2,1H3,(H2,25,26)/t13-,14-,21-/m0/s1
InChIKeyDDHCNXYEEKIKTA-RXSFTSLZSA-N
MW498.53 g/mol
LogP2.43
Rot. Bonds5

About 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3S)-3-fluoro-3-methylpyrrolidin-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-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 134505914) has the molecular formula C21H25F3N6O3S and a molecular weight of 498.53 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-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine
PubChem CID134505914
Molecular FormulaC21H25F3N6O3S
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC Name3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESC[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4CC[C@H]3CS4(=O)=O)n2)C1
InChIInChI=1S/C21H25F3N6O3S/c1-21(24)4-5-29(11-21)20-27-15(12-6-16(33-19(22)23)18(25)26-8-12)7-17(28-20)30-9-14-3-2-13(30)10-34(14,31)32/h6-8,13-14,19H,2-5,9-11H2,1H3,(H2,25,26)/t13-,14-,21-/m0/s1
InChIKeyDDHCNXYEEKIKTA-RXSFTSLZSA-N
XLogP2.43
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3S)-3-fluoro-3-methylpyrrolidin-1-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-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3S)-3-fluoro-3-methylpyrrolidin-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-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine (CID 134505914) is 3-(difluoromethoxy)-5-[6-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.2]octan-5-yl]-2-[(3S)-3-fluoro-3-methylpyrrolidin-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-[(3S)-3-fluoro-3-methylpyrrolidin-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-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine is C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4CC[C@H]3CS4(=O)=O)n2)C1.
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-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is DDHCNXYEEKIKTA-RXSFTSLZSA-N. The full InChI is InChI=1S/C21H25F3N6O3S/c1-21(24)4-5-29(11-21)20-27-15(12-6-16(33-19(22)23)18(25)26-8-12)7-17(28-20)30-9-14-3-2-13(30)10-34(14,31)32/h6-8,13-14,19H,2-5,9-11H2,1H3,(H2,25,26)/t13-,14-,21-/m0/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-[(3S)-3-fluoro-3-methylpyrrolidin-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-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 498.53 g/mol, XLogP of 2.43, 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-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 134505914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).