5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one

C21H15BrFN5O — CID 21066405

IUPAC5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)ccc2N1
InChIInChI=1S/C21H15BrFN5O/c22-15-11-25-28-19(9-18(27-21(15)28)14-3-1-2-4-16(14)23)24-10-12-5-6-17-13(7-12)8-20(29)26-17/h1-7,9,11,24H,8,10H2,(H,26,29)
InChIKeyJXTPXRYEJKMDCP-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.40
Rot. Bonds4

About 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one

5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one (PubChem CID 21066405) has the molecular formula C21H15BrFN5O and a molecular weight of 452.29 g/mol. Its IUPAC name is 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one
PubChem CID21066405
Molecular FormulaC21H15BrFN5O
Molecular Weight452.29 g/mol
Exact Mass451.04
IUPAC Name5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)ccc2N1
InChIInChI=1S/C21H15BrFN5O/c22-15-11-25-28-19(9-18(27-21(15)28)14-3-1-2-4-16(14)23)24-10-12-5-6-17-13(7-12)8-20(29)26-17/h1-7,9,11,24H,8,10H2,(H,26,29)
InChIKeyJXTPXRYEJKMDCP-UHFFFAOYSA-N
XLogP4.40
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one (CID 21066405) is 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)ccc2N1.
What is the InChIKey of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one?
The InChIKey is JXTPXRYEJKMDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN5O/c22-15-11-25-28-19(9-18(27-21(15)28)14-3-1-2-4-16(14)23)24-10-12-5-6-17-13(7-12)8-20(29)26-17/h1-7,9,11,24H,8,10H2,(H,26,29).
What are the key properties of 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one?
5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one has a molecular weight of 452.29 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 21066405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).