5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine

C22H21F2N3O3S — CID 90412270

IUPAC5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CC4CN(S(C)(=O)=O)CC4C3)cc12
InChIInChI=1S/C22H21F2N3O3S/c1-30-20-4-3-15(23)7-16(20)21-17-8-19(26-22(17)25-9-18(21)24)12-5-13-10-27(31(2,28)29)11-14(13)6-12/h3-5,7-9,13-14H,6,10-11H2,1-2H3,(H,25,26)
InChIKeyBYWUYRYQHZYENJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.81
Rot. Bonds4

About 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine

5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90412270) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90412270
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CC4CN(S(C)(=O)=O)CC4C3)cc12
InChIInChI=1S/C22H21F2N3O3S/c1-30-20-4-3-15(23)7-16(20)21-17-8-19(26-22(17)25-9-18(21)24)12-5-13-10-27(31(2,28)29)11-14(13)6-12/h3-5,7-9,13-14H,6,10-11H2,1-2H3,(H,25,26)
InChIKeyBYWUYRYQHZYENJ-UHFFFAOYSA-N
XLogP3.81
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90412270) is 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CC4CN(S(C)(=O)=O)CC4C3)cc12.
What is the InChIKey of 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BYWUYRYQHZYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-30-20-4-3-15(23)7-16(20)21-17-8-19(26-22(17)25-9-18(21)24)12-5-13-10-27(31(2,28)29)11-14(13)6-12/h3-5,7-9,13-14H,6,10-11H2,1-2H3,(H,25,26).
What are the key properties of 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine?
5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 445.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90412270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).