N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide

C57H39Cl2N11O7S2 — CID 155170933

IUPACN-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)NCc2cc3cc(-c4cc(Cl)c5[nH]ncc5c4)c(-c4cccc(-c5n[nH]c6c(Cl)cc(-c7cc8cc(CC(=O)NS(=O)(=O)c9ccccc9)c(=O)[nH]c8nc7-c7ccccc7)cc56)c4)nc3[nH]c2=O)cn1
InChIInChI=1S/C57H39Cl2N11O7S2/c1-30-15-16-42(29-60-30)78(74,75)62-28-40-20-37-23-43(34-18-39-27-61-67-52(39)46(58)24-34)50(64-55(37)66-57(40)73)32-11-8-12-33(17-32)51-45-21-35(25-47(59)53(45)69-68-51)44-22-36-19-38(26-48(71)70-79(76,77)41-13-6-3-7-14-41)56(72)65-54(36)63-49(44)31-9-4-2-5-10-31/h2-25,27,29,62H,26,28H2,1H3,(H,61,67)(H,68,69)(H,70,71)(H,63,65,72)(H,64,66,73)
InChIKeySHOYAUCOKDYCMJ-UHFFFAOYSA-N
MW1125.05 g/mol
LogP9.78
Rot. Bonds13

About N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide

N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide (PubChem CID 155170933) has the molecular formula C57H39Cl2N11O7S2 and a molecular weight of 1125.05 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide
PubChem CID155170933
Molecular FormulaC57H39Cl2N11O7S2
Molecular Weight1125.05 g/mol
Exact Mass1123.19
IUPAC NameN-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)NCc2cc3cc(-c4cc(Cl)c5[nH]ncc5c4)c(-c4cccc(-c5n[nH]c6c(Cl)cc(-c7cc8cc(CC(=O)NS(=O)(=O)c9ccccc9)c(=O)[nH]c8nc7-c7ccccc7)cc56)c4)nc3[nH]c2=O)cn1
InChIInChI=1S/C57H39Cl2N11O7S2/c1-30-15-16-42(29-60-30)78(74,75)62-28-40-20-37-23-43(34-18-39-27-61-67-52(39)46(58)24-34)50(64-55(37)66-57(40)73)32-11-8-12-33(17-32)51-45-21-35(25-47(59)53(45)69-68-51)44-22-36-19-38(26-48(71)70-79(76,77)41-13-6-3-7-14-41)56(72)65-54(36)63-49(44)31-9-4-2-5-10-31/h2-25,27,29,62H,26,28H2,1H3,(H,61,67)(H,68,69)(H,70,71)(H,63,65,72)(H,64,66,73)
InChIKeySHOYAUCOKDYCMJ-UHFFFAOYSA-N
XLogP9.78
TPSA271.16 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001125.05
LogP ≤ 59.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide (CID 155170933) is N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide is Cc1ccc(S(=O)(=O)NCc2cc3cc(-c4cc(Cl)c5[nH]ncc5c4)c(-c4cccc(-c5n[nH]c6c(Cl)cc(-c7cc8cc(CC(=O)NS(=O)(=O)c9ccccc9)c(=O)[nH]c8nc7-c7ccccc7)cc56)c4)nc3[nH]c2=O)cn1.
What is the InChIKey of N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide?
The InChIKey is SHOYAUCOKDYCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39Cl2N11O7S2/c1-30-15-16-42(29-60-30)78(74,75)62-28-40-20-37-23-43(34-18-39-27-61-67-52(39)46(58)24-34)50(64-55(37)66-57(40)73)32-11-8-12-33(17-32)51-45-21-35(25-47(59)53(45)69-68-51)44-22-36-19-38(26-48(71)70-79(76,77)41-13-6-3-7-14-41)56(72)65-54(36)63-49(44)31-9-4-2-5-10-31/h2-25,27,29,62H,26,28H2,1H3,(H,61,67)(H,68,69)(H,70,71)(H,63,65,72)(H,64,66,73).
What are the key properties of N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide?
N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide has a molecular weight of 1125.05 g/mol, XLogP of 9.78, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[6-[7-chloro-3-[3-[3-(7-chloro-1H-indazol-5-yl)-6-[[(6-methyl-3-pyridinyl)sulfonylamino]methyl]-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]-1H-indazol-5-yl]-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide is sourced from PubChem (CID 155170933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).