3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one

C24H27FN4O2 — CID 90420024

IUPAC3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C4CCN(C)C4=O)CC3)cc12
InChIInChI=1S/C24H27FN4O2/c1-28-10-8-21(24(28)30)29-11-6-15(7-12-29)20-14-19-17(5-9-26-23(19)27-20)18-13-16(25)3-4-22(18)31-2/h3-5,9,13-15,21H,6-8,10-12H2,1-2H3,(H,26,27)
InChIKeyUNHRPZUSCKXJMA-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.79
Rot. Bonds4

About 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one

3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 90420024) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one
PubChem CID90420024
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C4CCN(C)C4=O)CC3)cc12
InChIInChI=1S/C24H27FN4O2/c1-28-10-8-21(24(28)30)29-11-6-15(7-12-29)20-14-19-17(5-9-26-23(19)27-20)18-13-16(25)3-4-22(18)31-2/h3-5,9,13-15,21H,6-8,10-12H2,1-2H3,(H,26,27)
InChIKeyUNHRPZUSCKXJMA-UHFFFAOYSA-N
XLogP3.79
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one (CID 90420024) is 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C4CCN(C)C4=O)CC3)cc12.
What is the InChIKey of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is UNHRPZUSCKXJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-28-10-8-21(24(28)30)29-11-6-15(7-12-29)20-14-19-17(5-9-26-23(19)27-20)18-13-16(25)3-4-22(18)31-2/h3-5,9,13-15,21H,6-8,10-12H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one?
3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 422.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 90420024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).