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

C22H20F4N4O2 — CID 146318360

IUPAC2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrazol-4-yl]propanamide
SMILESCC(C(=O)Nc1cnn(C(F)(F)F)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C22H20F4N4O2/c1-11(21(31)29-13-9-28-30(10-13)22(24,25)26)20-15-7-14(8-16(15)20)32-19-4-5-27-18-3-2-12(23)6-17(18)19/h2-6,9-11,14-16,20H,7-8H2,1H3,(H,29,31)/t11?,14?,15-,16+,20?
InChIKeyHEVVMAXROLYBRF-QSLGTSKFSA-N
MW448.42 g/mol
LogP4.72
Rot. Bonds5

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

2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrazol-4-yl]propanamide (PubChem CID 146318360) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrazol-4-yl]propanamide
PubChem CID146318360
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrazol-4-yl]propanamide
SMILESCC(C(=O)Nc1cnn(C(F)(F)F)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C22H20F4N4O2/c1-11(21(31)29-13-9-28-30(10-13)22(24,25)26)20-15-7-14(8-16(15)20)32-19-4-5-27-18-3-2-12(23)6-17(18)19/h2-6,9-11,14-16,20H,7-8H2,1H3,(H,29,31)/t11?,14?,15-,16+,20?
InChIKeyHEVVMAXROLYBRF-QSLGTSKFSA-N
XLogP4.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)pyrazol-4-yl]propanamide?
The IUPAC name of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrazol-4-yl]propanamide (CID 146318360) is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrazol-4-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)pyrazol-4-yl]propanamide?
The canonical SMILES for 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrazol-4-yl]propanamide is CC(C(=O)Nc1cnn(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)pyrazol-4-yl]propanamide?
The InChIKey is HEVVMAXROLYBRF-QSLGTSKFSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c1-11(21(31)29-13-9-28-30(10-13)22(24,25)26)20-15-7-14(8-16(15)20)32-19-4-5-27-18-3-2-12(23)6-17(18)19/h2-6,9-11,14-16,20H,7-8H2,1H3,(H,29,31)/t11?,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-(trifluoromethyl)pyrazol-4-yl]propanamide?
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrazol-4-yl]propanamide has a molecular weight of 448.42 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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)pyrazol-4-yl]propanamide is sourced from PubChem (CID 146318360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).