4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine

C22H21F2N3O3S — CID 90420445

IUPAC4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(F)c(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4S(C)(=O)=O)cc12
InChIInChI=1S/C22H21F2N3O3S/c1-30-21-11-19(24)18(23)9-16(21)15-5-6-25-22-17(15)10-20(26-22)12-7-13-3-4-14(8-12)27(13)31(2,28)29/h5-7,9-11,13-14H,3-4,8H2,1-2H3,(H,25,26)
InChIKeyFVLNYEGUMKEIOH-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.10
Rot. Bonds4

About 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine

4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90420445) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90420445
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(F)c(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4S(C)(=O)=O)cc12
InChIInChI=1S/C22H21F2N3O3S/c1-30-21-11-19(24)18(23)9-16(21)15-5-6-25-22-17(15)10-20(26-22)12-7-13-3-4-14(8-12)27(13)31(2,28)29/h5-7,9-11,13-14H,3-4,8H2,1-2H3,(H,25,26)
InChIKeyFVLNYEGUMKEIOH-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90420445) is 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine is COc1cc(F)c(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4S(C)(=O)=O)cc12.
What is the InChIKey of 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FVLNYEGUMKEIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-30-21-11-19(24)18(23)9-16(21)15-5-6-25-22-17(15)10-20(26-22)12-7-13-3-4-14(8-12)27(13)31(2,28)29/h5-7,9-11,13-14H,3-4,8H2,1-2H3,(H,25,26).
What are the key properties of 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine?
4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 445.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-difluoro-2-methoxyphenyl)-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90420445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).