4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C23H20FN3O3S2 — CID 90421585

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)c4cccs4)CC3)cc12
InChIInChI=1S/C23H20FN3O3S2/c1-30-21-5-4-16(24)13-18(21)17-6-9-25-23-19(17)14-20(26-23)15-7-10-27(11-8-15)32(28,29)22-3-2-12-31-22/h2-7,9,12-14H,8,10-11H2,1H3,(H,25,26)
InChIKeyHZFVOEDIGRMCEM-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.92
Rot. Bonds5

About 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90421585) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90421585
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)c4cccs4)CC3)cc12
InChIInChI=1S/C23H20FN3O3S2/c1-30-21-5-4-16(24)13-18(21)17-6-9-25-23-19(17)14-20(26-23)15-7-10-27(11-8-15)32(28,29)22-3-2-12-31-22/h2-7,9,12-14H,8,10-11H2,1H3,(H,25,26)
InChIKeyHZFVOEDIGRMCEM-UHFFFAOYSA-N
XLogP4.92
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90421585) is 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)c4cccs4)CC3)cc12.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HZFVOEDIGRMCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c1-30-21-5-4-16(24)13-18(21)17-6-9-25-23-19(17)14-20(26-23)15-7-10-27(11-8-15)32(28,29)22-3-2-12-31-22/h2-7,9,12-14H,8,10-11H2,1H3,(H,25,26).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 469.56 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90421585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).