2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide

C23H22F4N4O2 — CID 146318376

IUPAC2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1cc(C(F)(F)F)[nH]n1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H22F4N4O2/c1-2-13(22(32)29-20-10-19(30-31-20)23(25,26)27)21-14-8-12(9-15(14)21)33-18-5-6-28-17-4-3-11(24)7-16(17)18/h3-7,10,12-15,21H,2,8-9H2,1H3,(H2,29,30,31,32)/t12?,13?,14-,15+,21?
InChIKeyOSTHFYIKKGAFEK-LOQGNUISSA-N
MW462.45 g/mol
LogP5.18
Rot. Bonds6

About 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide

2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide (PubChem CID 146318376) has the molecular formula C23H22F4N4O2 and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide
PubChem CID146318376
Molecular FormulaC23H22F4N4O2
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1cc(C(F)(F)F)[nH]n1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H22F4N4O2/c1-2-13(22(32)29-20-10-19(30-31-20)23(25,26)27)21-14-8-12(9-15(14)21)33-18-5-6-28-17-4-3-11(24)7-16(17)18/h3-7,10,12-15,21H,2,8-9H2,1H3,(H2,29,30,31,32)/t12?,13?,14-,15+,21?
InChIKeyOSTHFYIKKGAFEK-LOQGNUISSA-N
XLogP5.18
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide?
The IUPAC name of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide (CID 146318376) is 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide.
What is the SMILES notation for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide?
The canonical SMILES for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide is CCC(C(=O)Nc1cc(C(F)(F)F)[nH]n1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide?
The InChIKey is OSTHFYIKKGAFEK-LOQGNUISSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-2-13(22(32)29-20-10-19(30-31-20)23(25,26)27)21-14-8-12(9-15(14)21)33-18-5-6-28-17-4-3-11(24)7-16(17)18/h3-7,10,12-15,21H,2,8-9H2,1H3,(H2,29,30,31,32)/t12?,13?,14-,15+,21?.
What are the key properties of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide?
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide has a molecular weight of 462.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide is sourced from PubChem (CID 146318376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).