4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C24H24FN5O3S — CID 86293962

IUPAC4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C24H24FN5O3S/c1-34(31,32)30-9-6-17(7-10-30)21-12-20-19(5-8-27-24(20)29-21)22-13-26-14-23(28-22)33-15-16-3-2-4-18(25)11-16/h2-5,8,11-14,17H,6-7,9-10,15H2,1H3,(H,27,29)
InChIKeyBJECMGHSGFVCCF-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.88
Rot. Bonds6

About 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 86293962) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID86293962
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C24H24FN5O3S/c1-34(31,32)30-9-6-17(7-10-30)21-12-20-19(5-8-27-24(20)29-21)22-13-26-14-23(28-22)33-15-16-3-2-4-18(25)11-16/h2-5,8,11-14,17H,6-7,9-10,15H2,1H3,(H,27,29)
InChIKeyBJECMGHSGFVCCF-UHFFFAOYSA-N
XLogP3.88
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 86293962) is 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BJECMGHSGFVCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-34(31,32)30-9-6-17(7-10-30)21-12-20-19(5-8-27-24(20)29-21)22-13-26-14-23(28-22)33-15-16-3-2-4-18(25)11-16/h2-5,8,11-14,17H,6-7,9-10,15H2,1H3,(H,27,29).
What are the key properties of 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 481.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 86293962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).