5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine

C17H13F2N5O2 — CID 155674461

IUPAC5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H13F2N5O2/c18-11-1-2-13(19)12(7-11)17-8-10(17)3-5-22(17)15-4-6-23-16(21-15)14(9-20-23)24(25)26/h1-2,4,6-7,9-10H,3,5,8H2/t10-,17+/m0/s1
InChIKeyTXBVOMYJWFYTRC-DYZYQPBXSA-N
MW357.32 g/mol
LogP3.04
Rot. Bonds3

About 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine

5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine (PubChem CID 155674461) has the molecular formula C17H13F2N5O2 and a molecular weight of 357.32 g/mol. Its IUPAC name is 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine
PubChem CID155674461
Molecular FormulaC17H13F2N5O2
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H13F2N5O2/c18-11-1-2-13(19)12(7-11)17-8-10(17)3-5-22(17)15-4-6-23-16(21-15)14(9-20-23)24(25)26/h1-2,4,6-7,9-10H,3,5,8H2/t10-,17+/m0/s1
InChIKeyTXBVOMYJWFYTRC-DYZYQPBXSA-N
XLogP3.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine (CID 155674461) is 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cnn2ccc(N3CC[C@H]4C[C@]43c3cc(F)ccc3F)nc12.
What is the InChIKey of 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine?
The InChIKey is TXBVOMYJWFYTRC-DYZYQPBXSA-N. The full InChI is InChI=1S/C17H13F2N5O2/c18-11-1-2-13(19)12(7-11)17-8-10(17)3-5-22(17)15-4-6-23-16(21-15)14(9-20-23)24(25)26/h1-2,4,6-7,9-10H,3,5,8H2/t10-,17+/m0/s1.
What are the key properties of 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine?
5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine has a molecular weight of 357.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 155674461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).