(2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H23F5N4O5S — CID 44820330

IUPAC(2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2ccc3c(OC4C[C@@H]5CC[C@@H](C4)N5C(=O)OC4CC(F)(F)C4(F)F)ncnc32)c(F)c1
InChIInChI=1S/C25H23F5N4O5S/c1-40(36,37)16-4-5-19(18(26)10-16)33-7-6-17-21(33)31-12-32-22(17)38-15-8-13-2-3-14(9-15)34(13)23(35)39-20-11-24(27,28)25(20,29)30/h4-7,10,12-15,20H,2-3,8-9,11H2,1H3/t13-,14-,20?/m0/s1
InChIKeyHBCQPCNLDDZJTK-JWDIZXQDSA-N
MW586.54 g/mol
LogP4.52
Rot. Bonds5

About (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

(2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 44820330) has the molecular formula C25H23F5N4O5S and a molecular weight of 586.54 g/mol. Its IUPAC name is (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID44820330
Molecular FormulaC25H23F5N4O5S
Molecular Weight586.54 g/mol
Exact Mass586.13
IUPAC Name(2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2ccc3c(OC4C[C@@H]5CC[C@@H](C4)N5C(=O)OC4CC(F)(F)C4(F)F)ncnc32)c(F)c1
InChIInChI=1S/C25H23F5N4O5S/c1-40(36,37)16-4-5-19(18(26)10-16)33-7-6-17-21(33)31-12-32-22(17)38-15-8-13-2-3-14(9-15)34(13)23(35)39-20-11-24(27,28)25(20,29)30/h4-7,10,12-15,20H,2-3,8-9,11H2,1H3/t13-,14-,20?/m0/s1
InChIKeyHBCQPCNLDDZJTK-JWDIZXQDSA-N
XLogP4.52
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 44820330) is (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CS(=O)(=O)c1ccc(-n2ccc3c(OC4C[C@@H]5CC[C@@H](C4)N5C(=O)OC4CC(F)(F)C4(F)F)ncnc32)c(F)c1.
What is the InChIKey of (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HBCQPCNLDDZJTK-JWDIZXQDSA-N. The full InChI is InChI=1S/C25H23F5N4O5S/c1-40(36,37)16-4-5-19(18(26)10-16)33-7-6-17-21(33)31-12-32-22(17)38-15-8-13-2-3-14(9-15)34(13)23(35)39-20-11-24(27,28)25(20,29)30/h4-7,10,12-15,20H,2-3,8-9,11H2,1H3/t13-,14-,20?/m0/s1.
What are the key properties of (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
(2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 586.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3-tetrafluorocyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 44820330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).