3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C22H21FN4O2 — CID 72944686

IUPAC3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(F)c4)c3c2)cn1
InChIInChI=1S/C22H21FN4O2/c1-27-13-16(11-26-27)15-8-18-19(12-25-22(18)24-10-15)14-2-3-21(20(23)9-14)29-17-4-6-28-7-5-17/h2-3,8-13,17H,4-7H2,1H3,(H,24,25)
InChIKeyQJJCNLBTNGMDAH-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.33
Rot. Bonds4

About 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 72944686) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID72944686
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(F)c4)c3c2)cn1
InChIInChI=1S/C22H21FN4O2/c1-27-13-16(11-26-27)15-8-18-19(12-25-22(18)24-10-15)14-2-3-21(20(23)9-14)29-17-4-6-28-7-5-17/h2-3,8-13,17H,4-7H2,1H3,(H,24,25)
InChIKeyQJJCNLBTNGMDAH-UHFFFAOYSA-N
XLogP4.33
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 72944686) is 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(F)c4)c3c2)cn1.
What is the InChIKey of 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QJJCNLBTNGMDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-27-13-16(11-26-27)15-8-18-19(12-25-22(18)24-10-15)14-2-3-21(20(23)9-14)29-17-4-6-28-7-5-17/h2-3,8-13,17H,4-7H2,1H3,(H,24,25).
What are the key properties of 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 392.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 72944686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).