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

C35H38FN5O7 — CID 122512747

IUPACN-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESC=Cc1ccc(OCCOCCOCCOC)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F
InChIInChI=1S/C35H38FN5O7/c1-3-22-10-11-30(48-17-16-47-15-14-46-13-12-45-2)31(32(22)36)33(42)23-4-6-24(7-5-23)34(43)39-28-20-37-21-29(28)40-35(44)25-8-9-26-19-38-41-27(26)18-25/h3-11,18-19,28-29,37H,1,12-17,20-21H2,2H3,(H,38,41)(H,39,43)(H,40,44)/t28-,29-/m1/s1
InChIKeyQLCFZBVHBUEUQJ-FQLXRVMXSA-N
MW659.71 g/mol
LogP3.13
Rot. Bonds17

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

N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (PubChem CID 122512747) has the molecular formula C35H38FN5O7 and a molecular weight of 659.71 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
PubChem CID122512747
Molecular FormulaC35H38FN5O7
Molecular Weight659.71 g/mol
Exact Mass659.28
IUPAC NameN-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESC=Cc1ccc(OCCOCCOCCOC)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F
InChIInChI=1S/C35H38FN5O7/c1-3-22-10-11-30(48-17-16-47-15-14-46-13-12-45-2)31(32(22)36)33(42)23-4-6-24(7-5-23)34(43)39-28-20-37-21-29(28)40-35(44)25-8-9-26-19-38-41-27(26)18-25/h3-11,18-19,28-29,37H,1,12-17,20-21H2,2H3,(H,38,41)(H,39,43)(H,40,44)/t28-,29-/m1/s1
InChIKeyQLCFZBVHBUEUQJ-FQLXRVMXSA-N
XLogP3.13
TPSA152.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.71
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (CID 122512747) is N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is C=Cc1ccc(OCCOCCOCCOC)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-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The InChIKey is QLCFZBVHBUEUQJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C35H38FN5O7/c1-3-22-10-11-30(48-17-16-47-15-14-46-13-12-45-2)31(32(22)36)33(42)23-4-6-24(7-5-23)34(43)39-28-20-37-21-29(28)40-35(44)25-8-9-26-19-38-41-27(26)18-25/h3-11,18-19,28-29,37H,1,12-17,20-21H2,2H3,(H,38,41)(H,39,43)(H,40,44)/t28-,29-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide has a molecular weight of 659.71 g/mol, XLogP of 3.13, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-[3-ethenyl-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 122512747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).