6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline

C23H23F2N5 — CID 170007092

IUPAC6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline
SMILESC[C@@H]1CN(c2cc(F)c3nc(-c4cc(F)c5nn(C)cc5c4)ccc3c2)C[C@@H](C)N1
InChIInChI=1S/C23H23F2N5/c1-13-10-30(11-14(2)26-13)18-7-15-4-5-21(27-22(15)20(25)9-18)16-6-17-12-29(3)28-23(17)19(24)8-16/h4-9,12-14,26H,10-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyIVDRVVHJEXJZAM-ZIAGYGMSSA-N
MW407.47 g/mol
LogP4.25
Rot. Bonds2

About 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline

6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline (PubChem CID 170007092) has the molecular formula C23H23F2N5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline.

Molecular Properties

Compound Name6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline
PubChem CID170007092
Molecular FormulaC23H23F2N5
Molecular Weight407.47 g/mol
Exact Mass407.19
IUPAC Name6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline
SMILESC[C@@H]1CN(c2cc(F)c3nc(-c4cc(F)c5nn(C)cc5c4)ccc3c2)C[C@@H](C)N1
InChIInChI=1S/C23H23F2N5/c1-13-10-30(11-14(2)26-13)18-7-15-4-5-21(27-22(15)20(25)9-18)16-6-17-12-29(3)28-23(17)19(24)8-16/h4-9,12-14,26H,10-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyIVDRVVHJEXJZAM-ZIAGYGMSSA-N
XLogP4.25
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline?
The IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline (CID 170007092) is 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline.
What is the SMILES notation for 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline?
The canonical SMILES for 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline is C[C@@H]1CN(c2cc(F)c3nc(-c4cc(F)c5nn(C)cc5c4)ccc3c2)C[C@@H](C)N1.
What is the InChIKey of 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline?
The InChIKey is IVDRVVHJEXJZAM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H23F2N5/c1-13-10-30(11-14(2)26-13)18-7-15-4-5-21(27-22(15)20(25)9-18)16-6-17-12-29(3)28-23(17)19(24)8-16/h4-9,12-14,26H,10-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline?
6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline has a molecular weight of 407.47 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(7-fluoro-2-methylindazol-5-yl)quinoline is sourced from PubChem (CID 170007092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).