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

C23H21F4N3O2 — CID 156541893

IUPAC2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide
SMILESCC(C(=O)Nc1ccn(C(F)(F)F)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H21F4N3O2/c1-12(22(31)29-14-5-7-30(11-14)23(25,26)27)21-16-9-15(10-17(16)21)32-20-4-6-28-19-3-2-13(24)8-18(19)20/h2-8,11-12,15-17,21H,9-10H2,1H3,(H,29,31)/t12?,15?,16-,17+,21?
InChIKeyPSJZFPQMCVRBTP-XYKJAESUSA-N
MW447.43 g/mol
LogP5.33
Rot. Bonds5

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

2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide (PubChem CID 156541893) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide
PubChem CID156541893
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide
SMILESCC(C(=O)Nc1ccn(C(F)(F)F)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H21F4N3O2/c1-12(22(31)29-14-5-7-30(11-14)23(25,26)27)21-16-9-15(10-17(16)21)32-20-4-6-28-19-3-2-13(24)8-18(19)20/h2-8,11-12,15-17,21H,9-10H2,1H3,(H,29,31)/t12?,15?,16-,17+,21?
InChIKeyPSJZFPQMCVRBTP-XYKJAESUSA-N
XLogP5.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(6-cyclopropyl-3-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propanamide
CID 146318421
2-[3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]propanamide
CID 153315607
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 146318501
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[3-(3-methylpyrrol-1-yl)-1-bicyclo[1.1.1]pentanyl]propanamide
CID 148843944
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)butanamide
CID 146318407
2-[4-(6-fluoroquinolin-4-yl)oxy-2-methylcyclopentyl]-N-(5-methyl-2-pyridinyl)propanamide
CID 153395535
6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
CID 146318473
N-(6-cyanopyridazin-3-yl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide
CID 146318533
N-(4-chlorophenyl)-2-[4-[6-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propanamide
CID 130219664
1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone
CID 156541889
6-fluoro-4-[[(1R,5S)-6-[(Z)-1-methoxyprop-1-en-2-yl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
CID 146318432
2-cyclopropyl-2-[4-(6-fluoroquinolin-4-yl)oxy-2-methylcyclopentyl]-N-(5-methylpyrazin-2-yl)acetamide
CID 153395564

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-(trifluoromethyl)pyrrol-3-yl]propanamide?
The IUPAC name of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide (CID 156541893) is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-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-(trifluoromethyl)pyrrol-3-yl]propanamide?
The canonical SMILES for 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide is CC(C(=O)Nc1ccn(C(F)(F)F)c1)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-(trifluoromethyl)pyrrol-3-yl]propanamide?
The InChIKey is PSJZFPQMCVRBTP-XYKJAESUSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c1-12(22(31)29-14-5-7-30(11-14)23(25,26)27)21-16-9-15(10-17(16)21)32-20-4-6-28-19-3-2-13(24)8-18(19)20/h2-8,11-12,15-17,21H,9-10H2,1H3,(H,29,31)/t12?,15?,16-,17+,21?.
What are the key properties of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide?
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide has a molecular weight of 447.43 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-(trifluoromethyl)pyrrol-3-yl]propanamide is sourced from PubChem (CID 156541893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).