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

C25H27FN4O5S — CID 44820161

IUPACcyclobutyl (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)OC4CCC4)ncnc32)c(F)c1
InChIInChI=1S/C25H27FN4O5S/c1-36(32,33)19-7-8-22(21(26)13-19)29-10-9-20-23(29)27-14-28-24(20)34-18-11-15-5-6-16(12-18)30(15)25(31)35-17-3-2-4-17/h7-10,13-18H,2-6,11-12H2,1H3/t15-,16-/m0/s1
InChIKeyHVYQPNNERYKFTB-HOTGVXAUSA-N
MW514.58 g/mol
LogP4.03
Rot. Bonds5

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

cyclobutyl (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 44820161) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is cyclobutyl (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 Namecyclobutyl (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 CID44820161
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Namecyclobutyl (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)OC4CCC4)ncnc32)c(F)c1
InChIInChI=1S/C25H27FN4O5S/c1-36(32,33)19-7-8-22(21(26)13-19)29-10-9-20-23(29)27-14-28-24(20)34-18-11-15-5-6-16(12-18)30(15)25(31)35-17-3-2-4-17/h7-10,13-18H,2-6,11-12H2,1H3/t15-,16-/m0/s1
InChIKeyHVYQPNNERYKFTB-HOTGVXAUSA-N
XLogP4.03
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl (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 cyclobutyl (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 44820161) is cyclobutyl (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 cyclobutyl (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 cyclobutyl (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)OC4CCC4)ncnc32)c(F)c1.
What is the InChIKey of cyclobutyl (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 HVYQPNNERYKFTB-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-36(32,33)19-7-8-22(21(26)13-19)29-10-9-20-23(29)27-14-28-24(20)34-18-11-15-5-6-16(12-18)30(15)25(31)35-17-3-2-4-17/h7-10,13-18H,2-6,11-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of cyclobutyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
cyclobutyl (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 514.58 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (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 44820161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).