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

C23H22F4N4O2 — CID 146318403

IUPAC2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1ccnn1C(F)(F)F)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H22F4N4O2/c1-2-14(22(32)30-20-6-8-29-31(20)23(25,26)27)21-15-10-13(11-16(15)21)33-19-5-7-28-18-4-3-12(24)9-17(18)19/h3-9,13-16,21H,2,10-11H2,1H3,(H,30,32)/t13?,14?,15-,16+,21?
InChIKeyCWUQUAPLVLSZDU-RNVLSMGRSA-N
MW462.45 g/mol
LogP5.11
Rot. Bonds6

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

2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrazol-3-yl]butanamide (PubChem CID 146318403) 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-[2-(trifluoromethyl)pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrazol-3-yl]butanamide
PubChem CID146318403
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-[2-(trifluoromethyl)pyrazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1ccnn1C(F)(F)F)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H22F4N4O2/c1-2-14(22(32)30-20-6-8-29-31(20)23(25,26)27)21-15-10-13(11-16(15)21)33-19-5-7-28-18-4-3-12(24)9-17(18)19/h3-9,13-16,21H,2,10-11H2,1H3,(H,30,32)/t13?,14?,15-,16+,21?
InChIKeyCWUQUAPLVLSZDU-RNVLSMGRSA-N
XLogP5.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-(trifluoromethyl)pyrazol-3-yl]butanamide?
The IUPAC name of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrazol-3-yl]butanamide (CID 146318403) is 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)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-[2-(trifluoromethyl)pyrazol-3-yl]butanamide?
The canonical SMILES for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrazol-3-yl]butanamide is CCC(C(=O)Nc1ccnn1C(F)(F)F)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-[2-(trifluoromethyl)pyrazol-3-yl]butanamide?
The InChIKey is CWUQUAPLVLSZDU-RNVLSMGRSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-2-14(22(32)30-20-6-8-29-31(20)23(25,26)27)21-15-10-13(11-16(15)21)33-19-5-7-28-18-4-3-12(24)9-17(18)19/h3-9,13-16,21H,2,10-11H2,1H3,(H,30,32)/t13?,14?,15-,16+,21?.
What are the key properties of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrazol-3-yl]butanamide?
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[2-(trifluoromethyl)pyrazol-3-yl]butanamide has a molecular weight of 462.45 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-(trifluoromethyl)pyrazol-3-yl]butanamide is sourced from PubChem (CID 146318403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).