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

C22H21F2N5O — CID 90226274

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C22H21F2N5O/c1-30-21-17(7-15(23)8-20(21)24)19-11-27-22-18(19)6-13(9-26-22)14-10-28-29(12-14)16-2-4-25-5-3-16/h6-12,16,25H,2-5H2,1H3,(H,26,27)
InChIKeyLZCGMQZFMKDCSR-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.30
Rot. Bonds4

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

3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226274) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226274
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C22H21F2N5O/c1-30-21-17(7-15(23)8-20(21)24)19-11-27-22-18(19)6-13(9-26-22)14-10-28-29(12-14)16-2-4-25-5-3-16/h6-12,16,25H,2-5H2,1H3,(H,26,27)
InChIKeyLZCGMQZFMKDCSR-UHFFFAOYSA-N
XLogP4.30
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90226274) is 3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LZCGMQZFMKDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-30-21-17(7-15(23)8-20(21)24)19-11-27-22-18(19)6-13(9-26-22)14-10-28-29(12-14)16-2-4-25-5-3-16/h6-12,16,25H,2-5H2,1H3,(H,26,27).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 409.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).