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

C26H29FN4O3 — CID 146318366

IUPAC2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]propanamide
SMILESCC(C(=O)Nc1cnn(C2CCOCC2)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C26H29FN4O3/c1-15(26(32)30-17-13-29-31(14-17)18-5-8-33-9-6-18)25-20-11-19(12-21(20)25)34-24-4-7-28-23-3-2-16(27)10-22(23)24/h2-4,7,10,13-15,18-21,25H,5-6,8-9,11-12H2,1H3,(H,30,32)/t15?,19?,20-,21+,25?
InChIKeyYUIXHCKPBXPPRI-DRNBHWFMSA-N
MW464.54 g/mol
LogP4.60
Rot. Bonds6

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

2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]propanamide (PubChem CID 146318366) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]propanamide
PubChem CID146318366
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]propanamide
SMILESCC(C(=O)Nc1cnn(C2CCOCC2)c1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C26H29FN4O3/c1-15(26(32)30-17-13-29-31(14-17)18-5-8-33-9-6-18)25-20-11-19(12-21(20)25)34-24-4-7-28-23-3-2-16(27)10-22(23)24/h2-4,7,10,13-15,18-21,25H,5-6,8-9,11-12H2,1H3,(H,30,32)/t15?,19?,20-,21+,25?
InChIKeyYUIXHCKPBXPPRI-DRNBHWFMSA-N
XLogP4.60
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(oxan-4-yl)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-(oxan-4-yl)pyrazol-4-yl]propanamide (CID 146318366) is 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)pyrazol-4-yl]propanamide is CC(C(=O)Nc1cnn(C2CCOCC2)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-(oxan-4-yl)pyrazol-4-yl]propanamide?
The InChIKey is YUIXHCKPBXPPRI-DRNBHWFMSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-15(26(32)30-17-13-29-31(14-17)18-5-8-33-9-6-18)25-20-11-19(12-21(20)25)34-24-4-7-28-23-3-2-16(27)10-22(23)24/h2-4,7,10,13-15,18-21,25H,5-6,8-9,11-12H2,1H3,(H,30,32)/t15?,19?,20-,21+,25?.
What are the key properties of 2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]propanamide?
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]propanamide has a molecular weight of 464.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(oxan-4-yl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 146318366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).