2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one

C25H19F2N5O — CID 139496345

IUPAC2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12
InChIInChI=1S/C25H19F2N5O/c26-17-5-6-20(27)19(11-17)25-12-16(25)7-9-31(25)22-8-10-32-23(29-22)21(13-28-32)30-14-15-3-1-2-4-18(15)24(30)33/h1-6,8,10-11,13,16H,7,9,12,14H2/t16-,25+/m0/s1
InChIKeyLCOTXIVESWKQPX-IVCQMTBJSA-N
MW443.46 g/mol
LogP4.29
Rot. Bonds3

About 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one

2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one (PubChem CID 139496345) has the molecular formula C25H19F2N5O and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one
PubChem CID139496345
Molecular FormulaC25H19F2N5O
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12
InChIInChI=1S/C25H19F2N5O/c26-17-5-6-20(27)19(11-17)25-12-16(25)7-9-31(25)22-8-10-32-23(29-22)21(13-28-32)30-14-15-3-1-2-4-18(15)24(30)33/h1-6,8,10-11,13,16H,7,9,12,14H2/t16-,25+/m0/s1
InChIKeyLCOTXIVESWKQPX-IVCQMTBJSA-N
XLogP4.29
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one (CID 139496345) is 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12.
What is the InChIKey of 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one?
The InChIKey is LCOTXIVESWKQPX-IVCQMTBJSA-N. The full InChI is InChI=1S/C25H19F2N5O/c26-17-5-6-20(27)19(11-17)25-12-16(25)7-9-31(25)22-8-10-32-23(29-22)21(13-28-32)30-14-15-3-1-2-4-18(15)24(30)33/h1-6,8,10-11,13,16H,7,9,12,14H2/t16-,25+/m0/s1.
What are the key properties of 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one?
2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one has a molecular weight of 443.46 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 139496345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).