2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide

C23H21FN6O2 — CID 146318452

IUPAC2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2ncccn2n1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H21FN6O2/c1-12(21(31)27-22-28-23-26-6-2-8-30(23)29-22)20-15-10-14(11-16(15)20)32-19-5-7-25-18-4-3-13(24)9-17(18)19/h2-9,12,14-16,20H,10-11H2,1H3,(H,27,29,31)/t12?,14?,15-,16+,20?
InChIKeyVUBUNOLRSXGOCE-WDMIRTJMSA-N
MW432.46 g/mol
LogP3.49
Rot. Bonds5

About 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide

2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide (PubChem CID 146318452) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide
PubChem CID146318452
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2ncccn2n1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H21FN6O2/c1-12(21(31)27-22-28-23-26-6-2-8-30(23)29-22)20-15-10-14(11-16(15)20)32-19-5-7-25-18-4-3-13(24)9-17(18)19/h2-9,12,14-16,20H,10-11H2,1H3,(H,27,29,31)/t12?,14?,15-,16+,20?
InChIKeyVUBUNOLRSXGOCE-WDMIRTJMSA-N
XLogP3.49
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide?
The IUPAC name of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide (CID 146318452) is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide.
What is the SMILES notation for 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide?
The canonical SMILES for 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide is CC(C(=O)Nc1nc2ncccn2n1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide?
The InChIKey is VUBUNOLRSXGOCE-WDMIRTJMSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-12(21(31)27-22-28-23-26-6-2-8-30(23)29-22)20-15-10-14(11-16(15)20)32-19-5-7-25-18-4-3-13(24)9-17(18)19/h2-9,12,14-16,20H,10-11H2,1H3,(H,27,29,31)/t12?,14?,15-,16+,20?.
What are the key properties of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide?
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide has a molecular weight of 432.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 146318452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).