3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

C53H35BrClF6N11O3 — CID 162585030

IUPAC3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
SMILESCC(C)C(Nc1nc2cc(-c3cc4c(Nc5ccccc5)nc5cc[nH]c(=O)c5c4cc3Br)[nH]c(=O)c2c2cnc(-c3cc4nc(NC(c5ccccc5Cl)C(F)(F)F)c5ccncc5c4c(=O)[nH]3)cc12)C(F)(F)F
InChIInChI=1S/C53H35BrClF6N11O3/c1-23(2)44(52(56,57)58)71-48-29-18-37(38-20-40-42(51(75)70-38)31-21-62-14-12-25(31)46(67-40)72-45(53(59,60)61)26-10-6-7-11-34(26)55)64-22-32(29)43-39(68-48)19-36(69-50(43)74)30-16-28-27(17-33(30)54)41-35(13-15-63-49(41)73)66-47(28)65-24-8-4-3-5-9-24/h3-23,44-45H,1-2H3,(H,63,73)(H,65,66)(H,67,72)(H,68,71)(H,69,74)(H,70,75)
InChIKeyQHDJNEUIKOGANX-UHFFFAOYSA-N
MW1103.28 g/mol
LogP12.85
Rot. Bonds10

About 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (PubChem CID 162585030) has the molecular formula C53H35BrClF6N11O3 and a molecular weight of 1103.28 g/mol. Its IUPAC name is 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
PubChem CID162585030
Molecular FormulaC53H35BrClF6N11O3
Molecular Weight1103.28 g/mol
Exact Mass1101.17
IUPAC Name3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
SMILESCC(C)C(Nc1nc2cc(-c3cc4c(Nc5ccccc5)nc5cc[nH]c(=O)c5c4cc3Br)[nH]c(=O)c2c2cnc(-c3cc4nc(NC(c5ccccc5Cl)C(F)(F)F)c5ccncc5c4c(=O)[nH]3)cc12)C(F)(F)F
InChIInChI=1S/C53H35BrClF6N11O3/c1-23(2)44(52(56,57)58)71-48-29-18-37(38-20-40-42(51(75)70-38)31-21-62-14-12-25(31)46(67-40)72-45(53(59,60)61)26-10-6-7-11-34(26)55)64-22-32(29)43-39(68-48)19-36(69-50(43)74)30-16-28-27(17-33(30)54)41-35(13-15-63-49(41)73)66-47(28)65-24-8-4-3-5-9-24/h3-23,44-45H,1-2H3,(H,63,73)(H,65,66)(H,67,72)(H,68,71)(H,69,74)(H,70,75)
InChIKeyQHDJNEUIKOGANX-UHFFFAOYSA-N
XLogP12.85
TPSA199.12 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.28
LogP ≤ 512.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The IUPAC name of 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (CID 162585030) is 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.
What is the SMILES notation for 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The canonical SMILES for 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is CC(C)C(Nc1nc2cc(-c3cc4c(Nc5ccccc5)nc5cc[nH]c(=O)c5c4cc3Br)[nH]c(=O)c2c2cnc(-c3cc4nc(NC(c5ccccc5Cl)C(F)(F)F)c5ccncc5c4c(=O)[nH]3)cc12)C(F)(F)F.
What is the InChIKey of 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The InChIKey is QHDJNEUIKOGANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35BrClF6N11O3/c1-23(2)44(52(56,57)58)71-48-29-18-37(38-20-40-42(51(75)70-38)31-21-62-14-12-25(31)46(67-40)72-45(53(59,60)61)26-10-6-7-11-34(26)55)64-22-32(29)43-39(68-48)19-36(69-50(43)74)30-16-28-27(17-33(30)54)41-35(13-15-63-49(41)73)66-47(28)65-24-8-4-3-5-9-24/h3-23,44-45H,1-2H3,(H,63,73)(H,65,66)(H,67,72)(H,68,71)(H,69,74)(H,70,75).
What are the key properties of 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one has a molecular weight of 1103.28 g/mol, XLogP of 12.85, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-anilino-9-bromo-1-oxo-2H-benzo[c][1,6]naphthyridin-8-yl)-8-[6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-1-oxo-2H-pyrido[4,3-c][1,6]naphthyridin-3-yl]-6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is sourced from PubChem (CID 162585030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).