3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one

C19H15ClF3N5O — CID 24880899

IUPAC3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2C1c1nc(Cl)nc2nn(C3CCCC3)cc12
InChIInChI=1S/C19H15ClF3N5O/c20-18-25-15(12-8-28(27-16(12)26-18)10-3-1-2-4-10)14-11-7-9(19(21,22)23)5-6-13(11)24-17(14)29/h5-8,10,14H,1-4H2,(H,24,29)
InChIKeyFPXDDYCBLRRCSO-UHFFFAOYSA-N
MW421.81 g/mol
LogP4.70
Rot. Bonds2

About 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one

3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one (PubChem CID 24880899) has the molecular formula C19H15ClF3N5O and a molecular weight of 421.81 g/mol. Its IUPAC name is 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
PubChem CID24880899
Molecular FormulaC19H15ClF3N5O
Molecular Weight421.81 g/mol
Exact Mass421.09
IUPAC Name3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2C1c1nc(Cl)nc2nn(C3CCCC3)cc12
InChIInChI=1S/C19H15ClF3N5O/c20-18-25-15(12-8-28(27-16(12)26-18)10-3-1-2-4-10)14-11-7-9(19(21,22)23)5-6-13(11)24-17(14)29/h5-8,10,14H,1-4H2,(H,24,29)
InChIKeyFPXDDYCBLRRCSO-UHFFFAOYSA-N
XLogP4.70
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one (CID 24880899) is 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one is O=C1Nc2ccc(C(F)(F)F)cc2C1c1nc(Cl)nc2nn(C3CCCC3)cc12.
What is the InChIKey of 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one?
The InChIKey is FPXDDYCBLRRCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O/c20-18-25-15(12-8-28(27-16(12)26-18)10-3-1-2-4-10)14-11-7-9(19(21,22)23)5-6-13(11)24-17(14)29/h5-8,10,14H,1-4H2,(H,24,29).
What are the key properties of 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one?
3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one has a molecular weight of 421.81 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-cyclopentylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 24880899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).