7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one

C26H29FN2O4S — CID 171083001

IUPAC7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one
SMILESCN1C=C(c2cc(S(C)(=O)=O)ccc2Oc2ccccc2F)C2CCNC2(C2CCCC2)C1=O
InChIInChI=1S/C26H29FN2O4S/c1-29-16-20(21-13-14-28-26(21,25(29)30)17-7-3-4-8-17)19-15-18(34(2,31)32)11-12-23(19)33-24-10-6-5-9-22(24)27/h5-6,9-12,15-17,21,28H,3-4,7-8,13-14H2,1-2H3
InChIKeyVYMZZGHAKBQFKB-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.37
Rot. Bonds5

About 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one

7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one (PubChem CID 171083001) has the molecular formula C26H29FN2O4S and a molecular weight of 484.59 g/mol. Its IUPAC name is 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one
PubChem CID171083001
Molecular FormulaC26H29FN2O4S
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Name7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one
SMILESCN1C=C(c2cc(S(C)(=O)=O)ccc2Oc2ccccc2F)C2CCNC2(C2CCCC2)C1=O
InChIInChI=1S/C26H29FN2O4S/c1-29-16-20(21-13-14-28-26(21,25(29)30)17-7-3-4-8-17)19-15-18(34(2,31)32)11-12-23(19)33-24-10-6-5-9-22(24)27/h5-6,9-12,15-17,21,28H,3-4,7-8,13-14H2,1-2H3
InChIKeyVYMZZGHAKBQFKB-UHFFFAOYSA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one (CID 171083001) is 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one is CN1C=C(c2cc(S(C)(=O)=O)ccc2Oc2ccccc2F)C2CCNC2(C2CCCC2)C1=O.
What is the InChIKey of 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one?
The InChIKey is VYMZZGHAKBQFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S/c1-29-16-20(21-13-14-28-26(21,25(29)30)17-7-3-4-8-17)19-15-18(34(2,31)32)11-12-23(19)33-24-10-6-5-9-22(24)27/h5-6,9-12,15-17,21,28H,3-4,7-8,13-14H2,1-2H3.
What are the key properties of 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one?
7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one has a molecular weight of 484.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-cyclopentyl-4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171083001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).