N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide

C39H48FN5O11 — CID 122512751

IUPACN-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESCOc1ccc(OCCOCCOCCOCCOCCOCCO)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F
InChIInChI=1S/C39H48FN5O11/c1-50-34-9-8-33(56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-46)35(36(34)40)37(47)26-2-4-27(5-3-26)38(48)43-31-24-41-25-32(31)44-39(49)28-6-7-29-23-42-45-30(29)22-28/h2-9,22-23,31-32,41,46H,10-21,24-25H2,1H3,(H,42,45)(H,43,48)(H,44,49)/t31-,32-/m1/s1
InChIKeyIEOIOTULOITCAX-ROJLCIKYSA-N
MW781.83 g/mol
LogP1.90
Rot. Bonds25

About N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide

N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (PubChem CID 122512751) has the molecular formula C39H48FN5O11 and a molecular weight of 781.83 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
PubChem CID122512751
Molecular FormulaC39H48FN5O11
Molecular Weight781.83 g/mol
Exact Mass781.33
IUPAC NameN-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESCOc1ccc(OCCOCCOCCOCCOCCOCCO)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F
InChIInChI=1S/C39H48FN5O11/c1-50-34-9-8-33(56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-46)35(36(34)40)37(47)26-2-4-27(5-3-26)38(48)43-31-24-41-25-32(31)44-39(49)28-6-7-29-23-42-45-30(29)22-28/h2-9,22-23,31-32,41,46H,10-21,24-25H2,1H3,(H,42,45)(H,43,48)(H,44,49)/t31-,32-/m1/s1
InChIKeyIEOIOTULOITCAX-ROJLCIKYSA-N
XLogP1.90
TPSA200.82 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.83
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (CID 122512751) is N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is COc1ccc(OCCOCCOCCOCCOCCOCCO)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F.
What is the InChIKey of N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The InChIKey is IEOIOTULOITCAX-ROJLCIKYSA-N. The full InChI is InChI=1S/C39H48FN5O11/c1-50-34-9-8-33(56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-46)35(36(34)40)37(47)26-2-4-27(5-3-26)38(48)43-31-24-41-25-32(31)44-39(49)28-6-7-29-23-42-45-30(29)22-28/h2-9,22-23,31-32,41,46H,10-21,24-25H2,1H3,(H,42,45)(H,43,48)(H,44,49)/t31-,32-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide has a molecular weight of 781.83 g/mol, XLogP of 1.90, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 122512751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).