N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide

C48H44FN7O5 — CID 166874464

IUPACN-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide
SMILESCOc1cccc(C(COc2cc(OC)cc(C(CN(C)C)NC(=O)c3cccc(-c4ccc5[nH]ncc5c4)c3)c2)NC(=O)c2ccc(F)c(-c3ccc4[nH]ncc4c3)c2)c1
InChIInChI=1S/C48H44FN7O5/c1-56(2)27-45(52-47(57)33-9-5-7-29(17-33)30-12-15-43-36(18-30)25-50-54-43)35-21-39(60-4)24-40(22-35)61-28-46(32-8-6-10-38(20-32)59-3)53-48(58)34-11-14-42(49)41(23-34)31-13-16-44-37(19-31)26-51-55-44/h5-26,45-46H,27-28H2,1-4H3,(H,50,54)(H,51,55)(H,52,57)(H,53,58)
InChIKeyKVXFNLVLEKTDOC-UHFFFAOYSA-N
MW817.92 g/mol
LogP8.51
Rot. Bonds15

About N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide

N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide (PubChem CID 166874464) has the molecular formula C48H44FN7O5 and a molecular weight of 817.92 g/mol. Its IUPAC name is N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide
PubChem CID166874464
Molecular FormulaC48H44FN7O5
Molecular Weight817.92 g/mol
Exact Mass817.34
IUPAC NameN-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide
SMILESCOc1cccc(C(COc2cc(OC)cc(C(CN(C)C)NC(=O)c3cccc(-c4ccc5[nH]ncc5c4)c3)c2)NC(=O)c2ccc(F)c(-c3ccc4[nH]ncc4c3)c2)c1
InChIInChI=1S/C48H44FN7O5/c1-56(2)27-45(52-47(57)33-9-5-7-29(17-33)30-12-15-43-36(18-30)25-50-54-43)35-21-39(60-4)24-40(22-35)61-28-46(32-8-6-10-38(20-32)59-3)53-48(58)34-11-14-42(49)41(23-34)31-13-16-44-37(19-31)26-51-55-44/h5-26,45-46H,27-28H2,1-4H3,(H,50,54)(H,51,55)(H,52,57)(H,53,58)
InChIKeyKVXFNLVLEKTDOC-UHFFFAOYSA-N
XLogP8.51
TPSA146.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.92
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide?
The IUPAC name of N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide (CID 166874464) is N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide.
What is the SMILES notation for N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide?
The canonical SMILES for N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide is COc1cccc(C(COc2cc(OC)cc(C(CN(C)C)NC(=O)c3cccc(-c4ccc5[nH]ncc5c4)c3)c2)NC(=O)c2ccc(F)c(-c3ccc4[nH]ncc4c3)c2)c1.
What is the InChIKey of N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide?
The InChIKey is KVXFNLVLEKTDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44FN7O5/c1-56(2)27-45(52-47(57)33-9-5-7-29(17-33)30-12-15-43-36(18-30)25-50-54-43)35-21-39(60-4)24-40(22-35)61-28-46(32-8-6-10-38(20-32)59-3)53-48(58)34-11-14-42(49)41(23-34)31-13-16-44-37(19-31)26-51-55-44/h5-26,45-46H,27-28H2,1-4H3,(H,50,54)(H,51,55)(H,52,57)(H,53,58).
What are the key properties of N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide?
N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide has a molecular weight of 817.92 g/mol, XLogP of 8.51, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(dimethylamino)-1-[[3-(1H-indazol-5-yl)benzoyl]amino]ethyl]-5-methoxyphenoxy]-1-(3-methoxyphenyl)ethyl]-4-fluoro-3-(1H-indazol-5-yl)benzamide is sourced from PubChem (CID 166874464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).