3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C22H19FN6 — CID 71818564

IUPAC3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)cc1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIInChI=1S/C22H19FN6/c1-14-21(13-29(27-14)11-15-4-3-5-18(23)6-15)20-10-25-22-19(20)7-16(8-24-22)17-9-26-28(2)12-17/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeyFADONZKXBUVWLH-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.32
Rot. Bonds4

About 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 71818564) has the molecular formula C22H19FN6 and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID71818564
Molecular FormulaC22H19FN6
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1nn(Cc2cccc(F)c2)cc1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIInChI=1S/C22H19FN6/c1-14-21(13-29(27-14)11-15-4-3-5-18(23)6-15)20-10-25-22-19(20)7-16(8-24-22)17-9-26-28(2)12-17/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeyFADONZKXBUVWLH-UHFFFAOYSA-N
XLogP4.32
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 71818564) is 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1nn(Cc2cccc(F)c2)cc1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FADONZKXBUVWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6/c1-14-21(13-29(27-14)11-15-4-3-5-18(23)6-15)20-10-25-22-19(20)7-16(8-24-22)17-9-26-28(2)12-17/h3-10,12-13H,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 386.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71818564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).