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

C23H22F4N4O2 — CID 146318363

IUPAC2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
SMILESCC(C(=O)Nc1cnn(CC(F)(F)F)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H22F4N4O2/c1-12(22(32)30-14-9-29-31(10-14)11-23(25,26)27)21-16-7-15(8-17(16)21)33-20-4-5-28-19-3-2-13(24)6-18(19)20/h2-6,9-10,12,15-17,21H,7-8,11H2,1H3,(H,30,32)/t12?,15?,16-,17+,21?
InChIKeyCTZHLCINCAHGKX-XYKJAESUSA-N
MW462.45 g/mol
LogP4.81
Rot. Bonds6

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

2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide (PubChem CID 146318363) 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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
PubChem CID146318363
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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
SMILESCC(C(=O)Nc1cnn(CC(F)(F)F)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H22F4N4O2/c1-12(22(32)30-14-9-29-31(10-14)11-23(25,26)27)21-16-7-15(8-17(16)21)33-20-4-5-28-19-3-2-13(24)6-18(19)20/h2-6,9-10,12,15-17,21H,7-8,11H2,1H3,(H,30,32)/t12?,15?,16-,17+,21?
InChIKeyCTZHLCINCAHGKX-XYKJAESUSA-N
XLogP4.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.81
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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
The IUPAC name of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide (CID 146318363) is 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
The canonical SMILES for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide is CC(C(=O)Nc1cnn(CC(F)(F)F)c1)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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
The InChIKey is CTZHLCINCAHGKX-XYKJAESUSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-12(22(32)30-14-9-29-31(10-14)11-23(25,26)27)21-16-7-15(8-17(16)21)33-20-4-5-28-19-3-2-13(24)6-18(19)20/h2-6,9-10,12,15-17,21H,7-8,11H2,1H3,(H,30,32)/t12?,15?,16-,17+,21?.
What are the key properties of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide?
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide has a molecular weight of 462.45 g/mol, XLogP of 4.81, 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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 146318363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).