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

C24H21F7N4O5S — CID 44820331

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (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)OC(C(F)(F)F)C(F)(F)F)ncnc32)c(F)c1
InChIInChI=1S/C24H21F7N4O5S/c1-41(37,38)15-4-5-18(17(25)10-15)34-7-6-16-19(34)32-11-33-20(16)39-14-8-12-2-3-13(9-14)35(12)22(36)40-21(23(26,27)28)24(29,30)31/h4-7,10-14,21H,2-3,8-9H2,1H3/t12-,13-/m0/s1
InChIKeySZCDUAPWFFNEBM-STQMWFEESA-N
MW610.51 g/mol
LogP4.97
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl (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 44820331) has the molecular formula C24H21F7N4O5S and a molecular weight of 610.51 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (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 Name1,1,1,3,3,3-hexafluoropropan-2-yl (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 CID44820331
Molecular FormulaC24H21F7N4O5S
Molecular Weight610.51 g/mol
Exact Mass610.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (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)OC(C(F)(F)F)C(F)(F)F)ncnc32)c(F)c1
InChIInChI=1S/C24H21F7N4O5S/c1-41(37,38)15-4-5-18(17(25)10-15)34-7-6-16-19(34)32-11-33-20(16)39-14-8-12-2-3-13(9-14)35(12)22(36)40-21(23(26,27)28)24(29,30)31/h4-7,10-14,21H,2-3,8-9H2,1H3/t12-,13-/m0/s1
InChIKeySZCDUAPWFFNEBM-STQMWFEESA-N
XLogP4.97
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl (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 1,1,1,3,3,3-hexafluoropropan-2-yl (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 1,1,1,3,3,3-hexafluoropropan-2-yl (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 44820331) is 1,1,1,3,3,3-hexafluoropropan-2-yl (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 1,1,1,3,3,3-hexafluoropropan-2-yl (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 1,1,1,3,3,3-hexafluoropropan-2-yl (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)OC(C(F)(F)F)C(F)(F)F)ncnc32)c(F)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (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 SZCDUAPWFFNEBM-STQMWFEESA-N. The full InChI is InChI=1S/C24H21F7N4O5S/c1-41(37,38)15-4-5-18(17(25)10-15)34-7-6-16-19(34)32-11-33-20(16)39-14-8-12-2-3-13(9-14)35(12)22(36)40-21(23(26,27)28)24(29,30)31/h4-7,10-14,21H,2-3,8-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (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 610.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (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 44820331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).