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

C20H20FN3O3S — CID 90421522

IUPAC4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(F)ccc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C20H20FN3O3S/c1-27-19-11-14(21)3-4-16(19)15-5-8-22-20-17(15)12-18(23-20)13-6-9-24(10-7-13)28(2,25)26/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,22,23)
InChIKeyATANMDQMOROSDH-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.43
Rot. Bonds4

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

4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90421522) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90421522
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(F)ccc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C20H20FN3O3S/c1-27-19-11-14(21)3-4-16(19)15-5-8-22-20-17(15)12-18(23-20)13-6-9-24(10-7-13)28(2,25)26/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,22,23)
InChIKeyATANMDQMOROSDH-UHFFFAOYSA-N
XLogP3.43
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90421522) is 4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1cc(F)ccc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12.
What is the InChIKey of 4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ATANMDQMOROSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-27-19-11-14(21)3-4-16(19)15-5-8-22-20-17(15)12-18(23-20)13-6-9-24(10-7-13)28(2,25)26/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 401.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90421522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).