N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide

C78H76F2N14O5 — CID 166874212

IUPACN-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide
SMILESCOc1cccc(C(CN2CCNC(c3cc(OC)cc(C(CN4CCNC(c5cc(C)cc(C(CN)NC(=O)c6cccc(-c7ccc8[nH]nc(F)c8c7)c6)c5)C4)NC(=O)c4cccc(-c5ccc6[nH]nc(F)c6c5)c4)c3)C2)NC(=O)c2cccc(-c3ccc4[nH]nc(C)c4c3)c2)c1
InChIInChI=1S/C78H76F2N14O5/c1-45-27-57(69(40-81)84-76(95)54-13-6-10-48(30-54)51-18-21-67-64(38-51)74(79)91-89-67)32-58(28-45)70-41-94(26-23-82-70)44-73(86-78(97)56-15-7-11-49(31-56)52-19-22-68-65(39-52)75(80)92-90-68)60-33-59(35-62(36-60)99-4)71-42-93(25-24-83-71)43-72(53-12-8-16-61(34-53)98-3)85-77(96)55-14-5-9-47(29-55)50-17-20-66-63(37-50)46(2)87-88-66/h5-22,27-39,69-73,82-83H,23-26,40-44,81H2,1-4H3,(H,84,95)(H,85,96)(H,86,97)(H,87,88)(H,89,91)(H,90,92)
InChIKeyCKHPAARFHQSHTO-UHFFFAOYSA-N
MW1327.55 g/mol
LogP11.89
Rot. Bonds21

About N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide

N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide (PubChem CID 166874212) has the molecular formula C78H76F2N14O5 and a molecular weight of 1327.55 g/mol. Its IUPAC name is N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide
PubChem CID166874212
Molecular FormulaC78H76F2N14O5
Molecular Weight1327.55 g/mol
Exact Mass1326.61
IUPAC NameN-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide
SMILESCOc1cccc(C(CN2CCNC(c3cc(OC)cc(C(CN4CCNC(c5cc(C)cc(C(CN)NC(=O)c6cccc(-c7ccc8[nH]nc(F)c8c7)c6)c5)C4)NC(=O)c4cccc(-c5ccc6[nH]nc(F)c6c5)c4)c3)C2)NC(=O)c2cccc(-c3ccc4[nH]nc(C)c4c3)c2)c1
InChIInChI=1S/C78H76F2N14O5/c1-45-27-57(69(40-81)84-76(95)54-13-6-10-48(30-54)51-18-21-67-64(38-51)74(79)91-89-67)32-58(28-45)70-41-94(26-23-82-70)44-73(86-78(97)56-15-7-11-49(31-56)52-19-22-68-65(39-52)75(80)92-90-68)60-33-59(35-62(36-60)99-4)71-42-93(25-24-83-71)43-72(53-12-8-16-61(34-53)98-3)85-77(96)55-14-5-9-47(29-55)50-17-20-66-63(37-50)46(2)87-88-66/h5-22,27-39,69-73,82-83H,23-26,40-44,81H2,1-4H3,(H,84,95)(H,85,96)(H,86,97)(H,87,88)(H,89,91)(H,90,92)
InChIKeyCKHPAARFHQSHTO-UHFFFAOYSA-N
XLogP11.89
TPSA248.36 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.55
LogP ≤ 511.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide?
The IUPAC name of N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide (CID 166874212) is N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide.
What is the SMILES notation for N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide?
The canonical SMILES for N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide is COc1cccc(C(CN2CCNC(c3cc(OC)cc(C(CN4CCNC(c5cc(C)cc(C(CN)NC(=O)c6cccc(-c7ccc8[nH]nc(F)c8c7)c6)c5)C4)NC(=O)c4cccc(-c5ccc6[nH]nc(F)c6c5)c4)c3)C2)NC(=O)c2cccc(-c3ccc4[nH]nc(C)c4c3)c2)c1.
What is the InChIKey of N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide?
The InChIKey is CKHPAARFHQSHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H76F2N14O5/c1-45-27-57(69(40-81)84-76(95)54-13-6-10-48(30-54)51-18-21-67-64(38-51)74(79)91-89-67)32-58(28-45)70-41-94(26-23-82-70)44-73(86-78(97)56-15-7-11-49(31-56)52-19-22-68-65(39-52)75(80)92-90-68)60-33-59(35-62(36-60)99-4)71-42-93(25-24-83-71)43-72(53-12-8-16-61(34-53)98-3)85-77(96)55-14-5-9-47(29-55)50-17-20-66-63(37-50)46(2)87-88-66/h5-22,27-39,69-73,82-83H,23-26,40-44,81H2,1-4H3,(H,84,95)(H,85,96)(H,86,97)(H,87,88)(H,89,91)(H,90,92).
What are the key properties of N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide?
N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide has a molecular weight of 1327.55 g/mol, XLogP of 11.89, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[3-[4-[2-[[3-(3-fluoro-1H-indazol-5-yl)benzoyl]amino]-2-[3-methoxy-5-[4-[2-(3-methoxyphenyl)-2-[[3-(3-methyl-1H-indazol-5-yl)benzoyl]amino]ethyl]piperazin-2-yl]phenyl]ethyl]piperazin-2-yl]-5-methylphenyl]ethyl]-3-(3-fluoro-1H-indazol-5-yl)benzamide is sourced from PubChem (CID 166874212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).