5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine

C22H21ClFN5 — CID 175663929

IUPAC5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(F)c5)c4c3)c(Cl)n2)CC1
InChIInChI=1S/C22H21ClFN5/c1-28-7-5-17(6-8-28)29-13-20(21(23)27-29)15-10-18-19(12-26-22(18)25-11-15)14-3-2-4-16(24)9-14/h2-4,9-13,17H,5-8H2,1H3,(H,25,26)
InChIKeyVPYXLUSCWWGOMD-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.15
Rot. Bonds3

About 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine

5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 175663929) has the molecular formula C22H21ClFN5 and a molecular weight of 409.90 g/mol. Its IUPAC name is 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID175663929
Molecular FormulaC22H21ClFN5
Molecular Weight409.90 g/mol
Exact Mass409.15
IUPAC Name5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(F)c5)c4c3)c(Cl)n2)CC1
InChIInChI=1S/C22H21ClFN5/c1-28-7-5-17(6-8-28)29-13-20(21(23)27-29)15-10-18-19(12-26-22(18)25-11-15)14-3-2-4-16(24)9-14/h2-4,9-13,17H,5-8H2,1H3,(H,25,26)
InChIKeyVPYXLUSCWWGOMD-UHFFFAOYSA-N
XLogP5.15
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine (CID 175663929) is 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine is CN1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(F)c5)c4c3)c(Cl)n2)CC1.
What is the InChIKey of 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VPYXLUSCWWGOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5/c1-28-7-5-17(6-8-28)29-13-20(21(23)27-29)15-10-18-19(12-26-22(18)25-11-15)14-3-2-4-16(24)9-14/h2-4,9-13,17H,5-8H2,1H3,(H,25,26).
What are the key properties of 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 409.90 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 175663929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).