5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol

C42H40ClFN12O2 — CID 168978920

IUPAC5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol
SMILESCC1CN(c2cnc3nc(-c4cc5cn(C)nc5cc4O)cc(Cl)c3c2)CC([C@@H]2CN(c3cnc4nc(-c5cc6cn(C)nc6c(F)c5O)ccc4c3)C[C@@H](C)N2)N1
InChIInChI=1S/C42H40ClFN12O2/c1-21-15-55(26-7-23-5-6-32(49-41(23)45-13-26)30-9-25-18-54(4)52-39(25)38(44)40(30)58)19-35(47-21)36-20-56(16-22(2)48-36)27-10-28-31(43)11-34(50-42(28)46-14-27)29-8-24-17-53(3)51-33(24)12-37(29)57/h5-14,17-18,21-22,35-36,47-48,57-58H,15-16,19-20H2,1-4H3/t21-,22?,35+,36?/m1/s1
InChIKeyJDRJYHIDPISPCY-BUEBUOEXSA-N
MW799.31 g/mol
LogP5.92
Rot. Bonds5

About 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol

5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol (PubChem CID 168978920) has the molecular formula C42H40ClFN12O2 and a molecular weight of 799.31 g/mol. Its IUPAC name is 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol.

Molecular Properties

Compound Name5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol
PubChem CID168978920
Molecular FormulaC42H40ClFN12O2
Molecular Weight799.31 g/mol
Exact Mass798.31
IUPAC Name5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol
SMILESCC1CN(c2cnc3nc(-c4cc5cn(C)nc5cc4O)cc(Cl)c3c2)CC([C@@H]2CN(c3cnc4nc(-c5cc6cn(C)nc6c(F)c5O)ccc4c3)C[C@@H](C)N2)N1
InChIInChI=1S/C42H40ClFN12O2/c1-21-15-55(26-7-23-5-6-32(49-41(23)45-13-26)30-9-25-18-54(4)52-39(25)38(44)40(30)58)19-35(47-21)36-20-56(16-22(2)48-36)27-10-28-31(43)11-34(50-42(28)46-14-27)29-8-24-17-53(3)51-33(24)12-37(29)57/h5-14,17-18,21-22,35-36,47-48,57-58H,15-16,19-20H2,1-4H3/t21-,22?,35+,36?/m1/s1
InChIKeyJDRJYHIDPISPCY-BUEBUOEXSA-N
XLogP5.92
TPSA158.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.31
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol?
The IUPAC name of 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol (CID 168978920) is 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol.
What is the SMILES notation for 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol?
The canonical SMILES for 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol is CC1CN(c2cnc3nc(-c4cc5cn(C)nc5cc4O)cc(Cl)c3c2)CC([C@@H]2CN(c3cnc4nc(-c5cc6cn(C)nc6c(F)c5O)ccc4c3)C[C@@H](C)N2)N1.
What is the InChIKey of 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol?
The InChIKey is JDRJYHIDPISPCY-BUEBUOEXSA-N. The full InChI is InChI=1S/C42H40ClFN12O2/c1-21-15-55(26-7-23-5-6-32(49-41(23)45-13-26)30-9-25-18-54(4)52-39(25)38(44)40(30)58)19-35(47-21)36-20-56(16-22(2)48-36)27-10-28-31(43)11-34(50-42(28)46-14-27)29-8-24-17-53(3)51-33(24)12-37(29)57/h5-14,17-18,21-22,35-36,47-48,57-58H,15-16,19-20H2,1-4H3/t21-,22?,35+,36?/m1/s1.
What are the key properties of 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol?
5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol has a molecular weight of 799.31 g/mol, XLogP of 5.92, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol is sourced from PubChem (CID 168978920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).