3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine

C19H19BrFN3O — CID 90419848

IUPAC3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)c(Br)c12
InChIInChI=1S/C19H19BrFN3O/c1-25-15-3-2-12(21)10-14(15)13-6-9-23-19-16(13)17(20)18(24-19)11-4-7-22-8-5-11/h2-3,6,9-11,22H,4-5,7-8H2,1H3,(H,23,24)
InChIKeyMSIDHBBXOAWUER-UHFFFAOYSA-N
MW404.28 g/mol
LogP4.61
Rot. Bonds3

About 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine

3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90419848) has the molecular formula C19H19BrFN3O and a molecular weight of 404.28 g/mol. Its IUPAC name is 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID90419848
Molecular FormulaC19H19BrFN3O
Molecular Weight404.28 g/mol
Exact Mass403.07
IUPAC Name3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)c(Br)c12
InChIInChI=1S/C19H19BrFN3O/c1-25-15-3-2-12(21)10-14(15)13-6-9-23-19-16(13)17(20)18(24-19)11-4-7-22-8-5-11/h2-3,6,9-11,22H,4-5,7-8H2,1H3,(H,23,24)
InChIKeyMSIDHBBXOAWUER-UHFFFAOYSA-N
XLogP4.61
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine (CID 90419848) is 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)c(Br)c12.
What is the InChIKey of 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MSIDHBBXOAWUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O/c1-25-15-3-2-12(21)10-14(15)13-6-9-23-19-16(13)17(20)18(24-19)11-4-7-22-8-5-11/h2-3,6,9-11,22H,4-5,7-8H2,1H3,(H,23,24).
What are the key properties of 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine?
3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 404.28 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-fluoro-2-methoxyphenyl)-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90419848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).