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

C22H22FN3O3S — CID 90411650

IUPAC2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(S(C)(=O)=O)C[C@H]4C3)cc12
InChIInChI=1S/C22H22FN3O3S/c1-29-21-4-3-16(23)9-18(21)17-5-6-24-22-19(17)10-20(25-22)13-7-14-11-26(30(2,27)28)12-15(14)8-13/h3-7,9-10,14-15H,8,11-12H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyQICYVGAJFXLASI-LSDHHAIUSA-N
MW427.50 g/mol
LogP3.67
Rot. Bonds4

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

2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90411650) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90411650
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(S(C)(=O)=O)C[C@H]4C3)cc12
InChIInChI=1S/C22H22FN3O3S/c1-29-21-4-3-16(23)9-18(21)17-5-6-24-22-19(17)10-20(25-22)13-7-14-11-26(30(2,27)28)12-15(14)8-13/h3-7,9-10,14-15H,8,11-12H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyQICYVGAJFXLASI-LSDHHAIUSA-N
XLogP3.67
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90411650) is 2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(S(C)(=O)=O)C[C@H]4C3)cc12.
What is the InChIKey of 2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QICYVGAJFXLASI-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-29-21-4-3-16(23)9-18(21)17-5-6-24-22-19(17)10-20(25-22)13-7-14-11-26(30(2,27)28)12-15(14)8-13/h3-7,9-10,14-15H,8,11-12H2,1-2H3,(H,24,25)/t14-,15+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 427.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-methylsulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90411650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).