5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol

C45H45Cl2FN12O2 — CID 170012536

IUPAC5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol
SMILESCc1c(O)c(-c2ccc3c(Cl)c(N4CC(C)NC(Cc5c(O)c(-c6cc(Cl)c7cc(N8CCC(NCCF)C8)cnc7n6)cc6cn(C)nc56)C4)cnc3n2)cc2cn(C)nc12
InChIInChI=1S/C45H45Cl2FN12O2/c1-23-18-60(38-17-51-44-30(39(38)47)5-6-36(53-44)32-11-25-19-57(3)55-40(25)24(2)42(32)61)22-28(52-23)13-34-41-26(20-58(4)56-41)12-33(43(34)62)37-15-35(46)31-14-29(16-50-45(31)54-37)59-10-7-27(21-59)49-9-8-48/h5-6,11-12,14-17,19-20,23,27-28,49,52,61-62H,7-10,13,18,21-22H2,1-4H3
InChIKeyQJWMQJMVDSHOHB-UHFFFAOYSA-N
MW875.84 g/mol
LogP7.25
Rot. Bonds9

About 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol

5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol (PubChem CID 170012536) has the molecular formula C45H45Cl2FN12O2 and a molecular weight of 875.84 g/mol. Its IUPAC name is 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol.

Molecular Properties

Compound Name5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol
PubChem CID170012536
Molecular FormulaC45H45Cl2FN12O2
Molecular Weight875.84 g/mol
Exact Mass874.31
IUPAC Name5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol
SMILESCc1c(O)c(-c2ccc3c(Cl)c(N4CC(C)NC(Cc5c(O)c(-c6cc(Cl)c7cc(N8CCC(NCCF)C8)cnc7n6)cc6cn(C)nc56)C4)cnc3n2)cc2cn(C)nc12
InChIInChI=1S/C45H45Cl2FN12O2/c1-23-18-60(38-17-51-44-30(39(38)47)5-6-36(53-44)32-11-25-19-57(3)55-40(25)24(2)42(32)61)22-28(52-23)13-34-41-26(20-58(4)56-41)12-33(43(34)62)37-15-35(46)31-14-29(16-50-45(31)54-37)59-10-7-27(21-59)49-9-8-48/h5-6,11-12,14-17,19-20,23,27-28,49,52,61-62H,7-10,13,18,21-22H2,1-4H3
InChIKeyQJWMQJMVDSHOHB-UHFFFAOYSA-N
XLogP7.25
TPSA158.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.84
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol?
The IUPAC name of 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol (CID 170012536) is 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol.
What is the SMILES notation for 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol?
The canonical SMILES for 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol is Cc1c(O)c(-c2ccc3c(Cl)c(N4CC(C)NC(Cc5c(O)c(-c6cc(Cl)c7cc(N8CCC(NCCF)C8)cnc7n6)cc6cn(C)nc56)C4)cnc3n2)cc2cn(C)nc12.
What is the InChIKey of 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol?
The InChIKey is QJWMQJMVDSHOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45Cl2FN12O2/c1-23-18-60(38-17-51-44-30(39(38)47)5-6-36(53-44)32-11-25-19-57(3)55-40(25)24(2)42(32)61)22-28(52-23)13-34-41-26(20-58(4)56-41)12-33(43(34)62)37-15-35(46)31-14-29(16-50-45(31)54-37)59-10-7-27(21-59)49-9-8-48/h5-6,11-12,14-17,19-20,23,27-28,49,52,61-62H,7-10,13,18,21-22H2,1-4H3.
What are the key properties of 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol?
5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol has a molecular weight of 875.84 g/mol, XLogP of 7.25, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-6-[3-[[5-[4-chloro-6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol is sourced from PubChem (CID 170012536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).