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

C31H32FN5O7 — CID 122512759

IUPACN-[(3R,4R)-4-[[4-[2-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESCOc1ccc(OCCOCCO)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F
InChIInChI=1S/C31H32FN5O7/c1-42-26-9-8-25(44-13-12-43-11-10-38)27(28(26)32)29(39)18-2-4-19(5-3-18)30(40)35-23-16-33-17-24(23)36-31(41)20-6-7-21-15-34-37-22(21)14-20/h2-9,14-15,23-24,33,38H,10-13,16-17H2,1H3,(H,34,37)(H,35,40)(H,36,41)/t23-,24-/m1/s1
InChIKeyLXUVAMCWUAUHBD-DNQXCXABSA-N
MW605.62 g/mol
LogP1.83
Rot. Bonds13

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

N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (PubChem CID 122512759) has the molecular formula C31H32FN5O7 and a molecular weight of 605.62 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-(2-hydroxyethoxy)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-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
PubChem CID122512759
Molecular FormulaC31H32FN5O7
Molecular Weight605.62 g/mol
Exact Mass605.23
IUPAC NameN-[(3R,4R)-4-[[4-[2-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESCOc1ccc(OCCOCCO)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F
InChIInChI=1S/C31H32FN5O7/c1-42-26-9-8-25(44-13-12-43-11-10-38)27(28(26)32)29(39)18-2-4-19(5-3-18)30(40)35-23-16-33-17-24(23)36-31(41)20-6-7-21-15-34-37-22(21)14-20/h2-9,14-15,23-24,33,38H,10-13,16-17H2,1H3,(H,34,37)(H,35,40)(H,36,41)/t23-,24-/m1/s1
InChIKeyLXUVAMCWUAUHBD-DNQXCXABSA-N
XLogP1.83
TPSA163.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 51.83
H-Bond Donors ≤ 55
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-[2-fluoro-6-[2-(2-hydroxyethoxy)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-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (CID 122512759) is N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-(2-hydroxyethoxy)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-hydroxyethoxy)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-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is COc1ccc(OCCOCCO)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-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The InChIKey is LXUVAMCWUAUHBD-DNQXCXABSA-N. The full InChI is InChI=1S/C31H32FN5O7/c1-42-26-9-8-25(44-13-12-43-11-10-38)27(28(26)32)29(39)18-2-4-19(5-3-18)30(40)35-23-16-33-17-24(23)36-31(41)20-6-7-21-15-34-37-22(21)14-20/h2-9,14-15,23-24,33,38H,10-13,16-17H2,1H3,(H,34,37)(H,35,40)(H,36,41)/t23-,24-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 1.83, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 122512759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).