[(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane

C55H67F3N12O6 — CID 157370603

About [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane

[(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane (PubChem CID 157370603) has the molecular formula C55H67F3N12O6 and a molecular weight of 1049.21 g/mol. Its IUPAC name is [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane.

Molecular Properties

• Compound Name: [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane
• PubChem CID: 157370603
• Molecular Formula: C55H67F3N12O6
• Molecular Weight: 1049.21 g/mol
• Exact Mass: 1048.53
• IUPAC Name: [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane
• SMILES: C.CO[C@@H]1CCc2nn(C(=O)C3CCNc4ccc(F)cc43)c(N)c2C1.CO[C@@H]1CCc2nn(C(=O)C3CCNc4ccc(F)cc43)c(N)c2C1.CO[C@@H]1CCc2nn(C(=O)[C@H]3CCNc4ccc(F)cc43)c(N)c2C1
• InChI: InChI=1S/3C18H21FN4O2.CH4/c3*1-25-11-3-5-16-14(9-11)17(20)23(22-16)18(24)12-6-7-21-15-4-2-10(19)8-13(12)15;/h3*2,4,8,11-12,21H,3,5-7,9,20H2,1H3;1H4/t2*11-,12?;11-,12+;/m111./s1
• InChIKey: BJSHBXHZVFWFMK-NIIKZHNHSA-N
• XLogP: 7.68
• TPSA: 246.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.21
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane?

The IUPAC name of [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane (CID 157370603) is [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane.

What is the SMILES notation for [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane?

The canonical SMILES for [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane is C.CO[C@@H]1CCc2nn(C(=O)C3CCNc4ccc(F)cc43)c(N)c2C1.CO[C@@H]1CCc2nn(C(=O)C3CCNc4ccc(F)cc43)c(N)c2C1.CO[C@@H]1CCc2nn(C(=O)[C@H]3CCNc4ccc(F)cc43)c(N)c2C1.

What is the InChIKey of [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane?

The InChIKey is BJSHBXHZVFWFMK-NIIKZHNHSA-N. The full InChI is InChI=1S/3C18H21FN4O2.CH4/c3*1-25-11-3-5-16-14(9-11)17(20)23(22-16)18(24)12-6-7-21-15-4-2-10(19)8-13(12)15;/h3*2,4,8,11-12,21H,3,5-7,9,20H2,1H3;1H4/t2*11-,12?;11-,12+;/m111./s1.

What are the key properties of [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane?

[(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane has a molecular weight of 1049.21 g/mol, XLogP of 7.68, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-[(4S)-6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis([(5R)-3-amino-5-methoxy-4,5,6,7-tetrahydroindazol-2-yl]-(6-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)methanone);methane is sourced from PubChem (CID 157370603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).