5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H16FN5O — CID 56943694

IUPAC5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C18H16FN5O/c19-12-3-1-2-10(6-12)16-13-7-11(13)9-23(16)15-4-5-24-18(22-15)14(8-21-24)17(20)25/h1-6,8,11,13,16H,7,9H2,(H2,20,25)/t11-,13-,16+/m1/s1
InChIKeyGNZLVNXGFMFJQV-KFNAQCHYSA-N
MW337.36 g/mol
LogP2.16
Rot. Bonds3

About 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 56943694) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID56943694
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C18H16FN5O/c19-12-3-1-2-10(6-12)16-13-7-11(13)9-23(16)15-4-5-24-18(22-15)14(8-21-24)17(20)25/h1-6,8,11,13,16H,7,9H2,(H2,20,25)/t11-,13-,16+/m1/s1
InChIKeyGNZLVNXGFMFJQV-KFNAQCHYSA-N
XLogP2.16
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 56943694) is 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cccc(F)c3)nc12.
What is the InChIKey of 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GNZLVNXGFMFJQV-KFNAQCHYSA-N. The full InChI is InChI=1S/C18H16FN5O/c19-12-3-1-2-10(6-12)16-13-7-11(13)9-23(16)15-4-5-24-18(22-15)14(8-21-24)17(20)25/h1-6,8,11,13,16H,7,9H2,(H2,20,25)/t11-,13-,16+/m1/s1.
What are the key properties of 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 337.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,5S)-2-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 56943694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).