N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide

C55H57FN10O4 — CID 166874577

IUPACN-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide
SMILESCOc1cc(C2CN(CC(NC(=O)c3cccc(-c4ccc5n[nH]c(C)c5c4)c3)c3cccc(OC)c3)CCN2)cc(C(CN2CCNCC2)NC(=O)c2cccc(-c3ccc4n[nH]c(F)c4c3)c2)c1
InChIInChI=1S/C55H57FN10O4/c1-34-46-29-37(13-15-48(46)62-61-34)35-7-4-10-40(23-35)54(67)59-51(39-9-6-12-44(26-39)69-2)33-66-22-19-58-50(31-66)42-25-43(28-45(27-42)70-3)52(32-65-20-17-57-18-21-65)60-55(68)41-11-5-8-36(24-41)38-14-16-49-47(30-38)53(56)64-63-49/h4-16,23-30,50-52,57-58H,17-22,31-33H2,1-3H3,(H,59,67)(H,60,68)(H,61,62)(H,63,64)
InChIKeyLLENLTZVUZBQCH-UHFFFAOYSA-N
MW941.13 g/mol
LogP7.73
Rot. Bonds15

About N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide

N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide (PubChem CID 166874577) has the molecular formula C55H57FN10O4 and a molecular weight of 941.13 g/mol. Its IUPAC name is N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide
PubChem CID166874577
Molecular FormulaC55H57FN10O4
Molecular Weight941.13 g/mol
Exact Mass940.45
IUPAC NameN-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide
SMILESCOc1cc(C2CN(CC(NC(=O)c3cccc(-c4ccc5n[nH]c(C)c5c4)c3)c3cccc(OC)c3)CCN2)cc(C(CN2CCNCC2)NC(=O)c2cccc(-c3ccc4n[nH]c(F)c4c3)c2)c1
InChIInChI=1S/C55H57FN10O4/c1-34-46-29-37(13-15-48(46)62-61-34)35-7-4-10-40(23-35)54(67)59-51(39-9-6-12-44(26-39)69-2)33-66-22-19-58-50(31-66)42-25-43(28-45(27-42)70-3)52(32-65-20-17-57-18-21-65)60-55(68)41-11-5-8-36(24-41)38-14-16-49-47(30-38)53(56)64-63-49/h4-16,23-30,50-52,57-58H,17-22,31-33H2,1-3H3,(H,59,67)(H,60,68)(H,61,62)(H,63,64)
InChIKeyLLENLTZVUZBQCH-UHFFFAOYSA-N
XLogP7.73
TPSA164.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.13
LogP ≤ 57.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide?
The IUPAC name of N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide (CID 166874577) is N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide.
What is the SMILES notation for N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide?
The canonical SMILES for N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide is COc1cc(C2CN(CC(NC(=O)c3cccc(-c4ccc5n[nH]c(C)c5c4)c3)c3cccc(OC)c3)CCN2)cc(C(CN2CCNCC2)NC(=O)c2cccc(-c3ccc4n[nH]c(F)c4c3)c2)c1.
What is the InChIKey of N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide?
The InChIKey is LLENLTZVUZBQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57FN10O4/c1-34-46-29-37(13-15-48(46)62-61-34)35-7-4-10-40(23-35)54(67)59-51(39-9-6-12-44(26-39)69-2)33-66-22-19-58-50(31-66)42-25-43(28-45(27-42)70-3)52(32-65-20-17-57-18-21-65)60-55(68)41-11-5-8-36(24-41)38-14-16-49-47(30-38)53(56)64-63-49/h4-16,23-30,50-52,57-58H,17-22,31-33H2,1-3H3,(H,59,67)(H,60,68)(H,61,62)(H,63,64).
What are the key properties of N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide?
N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide has a molecular weight of 941.13 g/mol, XLogP of 7.73, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-[1-[[3-(3-fluoro-2H-indazol-5-yl)benzoyl]amino]-2-piperazin-1-ylethyl]-5-methoxyphenyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethyl]-3-(3-methyl-2H-indazol-5-yl)benzamide is sourced from PubChem (CID 166874577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).