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

C26H29FN4O5S — CID 44820160

IUPAC(1-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(OC(=O)N2[C@H]3CC[C@H]2CC(Oc2ncnc4c2ccn4-c2ccc(S(C)(=O)=O)cc2F)C3)CCC1
InChIInChI=1S/C26H29FN4O5S/c1-26(9-3-10-26)36-25(32)31-16-4-5-17(31)13-18(12-16)35-24-20-8-11-30(23(20)28-15-29-24)22-7-6-19(14-21(22)27)37(2,33)34/h6-8,11,14-18H,3-5,9-10,12-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyHJDHLBLHAZRTJM-IRXDYDNUSA-N
MW528.61 g/mol
LogP4.42
Rot. Bonds5

About (1-methylcyclobutyl) (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-methylcyclobutyl) (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 44820160) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 g/mol. Its IUPAC name is (1-methylcyclobutyl) (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(1-methylcyclobutyl) (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 CID44820160
Molecular FormulaC26H29FN4O5S
Molecular Weight528.61 g/mol
Exact Mass528.18
IUPAC Name(1-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(OC(=O)N2[C@H]3CC[C@H]2CC(Oc2ncnc4c2ccn4-c2ccc(S(C)(=O)=O)cc2F)C3)CCC1
InChIInChI=1S/C26H29FN4O5S/c1-26(9-3-10-26)36-25(32)31-16-4-5-17(31)13-18(12-16)35-24-20-8-11-30(23(20)28-15-29-24)22-7-6-19(14-21(22)27)37(2,33)34/h6-8,11,14-18H,3-5,9-10,12-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyHJDHLBLHAZRTJM-IRXDYDNUSA-N
XLogP4.42
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclobutyl) (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-methylcyclobutyl) (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-methylcyclobutyl) (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 44820160) is (1-methylcyclobutyl) (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-methylcyclobutyl) (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-methylcyclobutyl) (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 CC1(OC(=O)N2[C@H]3CC[C@H]2CC(Oc2ncnc4c2ccn4-c2ccc(S(C)(=O)=O)cc2F)C3)CCC1.
What is the InChIKey of (1-methylcyclobutyl) (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 HJDHLBLHAZRTJM-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c1-26(9-3-10-26)36-25(32)31-16-4-5-17(31)13-18(12-16)35-24-20-8-11-30(23(20)28-15-29-24)22-7-6-19(14-21(22)27)37(2,33)34/h6-8,11,14-18H,3-5,9-10,12-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (1-methylcyclobutyl) (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-methylcyclobutyl) (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 528.61 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) (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 44820160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).