3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine

C20H23F3N6O2S — CID 134505871

IUPAC3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-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)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H23F3N6O2S/c21-12-3-4-28(8-12)20-26-15(11-5-16(31-19(22)23)18(24)25-7-11)6-17(27-20)29-9-14-2-1-13(29)10-32(14)30/h5-7,12-14,19H,1-4,8-10H2,(H2,24,25)/t12-,13+,14+,32?/m1/s1
InChIKeyDQTDPKQKPWVHEZ-RZGJVHASSA-N
MW468.51 g/mol
LogP2.37
Rot. Bonds5

About 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 134505871) has the molecular formula C20H23F3N6O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine
PubChem CID134505871
Molecular FormulaC20H23F3N6O2S
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC Name3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-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)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H23F3N6O2S/c21-12-3-4-28(8-12)20-26-15(11-5-16(31-19(22)23)18(24)25-7-11)6-17(27-20)29-9-14-2-1-13(29)10-32(14)30/h5-7,12-14,19H,1-4,8-10H2,(H2,24,25)/t12-,13+,14+,32?/m1/s1
InChIKeyDQTDPKQKPWVHEZ-RZGJVHASSA-N
XLogP2.37
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-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-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine (CID 134505871) is 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-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-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-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)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is DQTDPKQKPWVHEZ-RZGJVHASSA-N. The full InChI is InChI=1S/C20H23F3N6O2S/c21-12-3-4-28(8-12)20-26-15(11-5-16(31-19(22)23)18(24)25-7-11)6-17(27-20)29-9-14-2-1-13(29)10-32(14)30/h5-7,12-14,19H,1-4,8-10H2,(H2,24,25)/t12-,13+,14+,32?/m1/s1.
What are the key properties of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 468.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 134505871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).