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

C21H16F2N6 — CID 71818562

IUPAC3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccc(F)c(F)c5)c4)c3c2)cn1
InChIInChI=1S/C21H16F2N6/c1-28-11-15(7-26-28)14-5-17-18(9-25-21(17)24-6-14)16-8-27-29(12-16)10-13-2-3-19(22)20(23)4-13/h2-9,11-12H,10H2,1H3,(H,24,25)
InChIKeyFPQUAATUWBOAGG-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.15
Rot. Bonds4

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

3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 71818562) has the molecular formula C21H16F2N6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID71818562
Molecular FormulaC21H16F2N6
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccc(F)c(F)c5)c4)c3c2)cn1
InChIInChI=1S/C21H16F2N6/c1-28-11-15(7-26-28)14-5-17-18(9-25-21(17)24-6-14)16-8-27-29(12-16)10-13-2-3-19(22)20(23)4-13/h2-9,11-12H,10H2,1H3,(H,24,25)
InChIKeyFPQUAATUWBOAGG-UHFFFAOYSA-N
XLogP4.15
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 71818562) is 3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccc(F)c(F)c5)c4)c3c2)cn1.
What is the InChIKey of 3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FPQUAATUWBOAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6/c1-28-11-15(7-26-28)14-5-17-18(9-25-21(17)24-6-14)16-8-27-29(12-16)10-13-2-3-19(22)20(23)4-13/h2-9,11-12H,10H2,1H3,(H,24,25).
What are the key properties of 3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 390.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71818562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).