(1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C17H15FN4O3 — CID 67006650

IUPAC(1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(NC1[C@H]2CN(C(=O)O)C[C@@H]12)c1cnc(-c2cccc(F)c2)nc1
InChIInChI=1S/C17H15FN4O3/c18-11-3-1-2-9(4-11)15-19-5-10(6-20-15)16(23)21-14-12-7-22(17(24)25)8-13(12)14/h1-6,12-14H,7-8H2,(H,21,23)(H,24,25)/t12-,13+,14?
InChIKeyOPNIOJCMAYQREH-PBWFPOADSA-N
MW342.33 g/mol
LogP1.62
Rot. Bonds3

About (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 67006650) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID67006650
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name(1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(NC1[C@H]2CN(C(=O)O)C[C@@H]12)c1cnc(-c2cccc(F)c2)nc1
InChIInChI=1S/C17H15FN4O3/c18-11-3-1-2-9(4-11)15-19-5-10(6-20-15)16(23)21-14-12-7-22(17(24)25)8-13(12)14/h1-6,12-14H,7-8H2,(H,21,23)(H,24,25)/t12-,13+,14?
InChIKeyOPNIOJCMAYQREH-PBWFPOADSA-N
XLogP1.62
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 67006650) is (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(NC1[C@H]2CN(C(=O)O)C[C@@H]12)c1cnc(-c2cccc(F)c2)nc1.
What is the InChIKey of (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is OPNIOJCMAYQREH-PBWFPOADSA-N. The full InChI is InChI=1S/C17H15FN4O3/c18-11-3-1-2-9(4-11)15-19-5-10(6-20-15)16(23)21-14-12-7-22(17(24)25)8-13(12)14/h1-6,12-14H,7-8H2,(H,21,23)(H,24,25)/t12-,13+,14?.
What are the key properties of (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 342.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[2-(3-fluorophenyl)pyrimidine-5-carbonyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 67006650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).