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

C34H38FN5O7 — CID 122512725

IUPACN-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESCCCOCCOCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C34H38FN5O7/c1-3-12-45-13-14-46-15-16-47-28-10-11-29(44-2)31(35)30(28)32(41)21-4-6-22(7-5-21)33(42)38-26-19-36-20-27(26)39-34(43)23-8-9-24-18-37-40-25(24)17-23/h4-11,17-18,26-27,36H,3,12-16,19-20H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)/t26-,27-/m1/s1
InChIKeyOHRZTXUGGBEFFS-KAYWLYCHSA-N
MW647.70 g/mol
LogP3.26
Rot. Bonds16

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

N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (PubChem CID 122512725) has the molecular formula C34H38FN5O7 and a molecular weight of 647.70 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
PubChem CID122512725
Molecular FormulaC34H38FN5O7
Molecular Weight647.70 g/mol
Exact Mass647.28
IUPAC NameN-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESCCCOCCOCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C34H38FN5O7/c1-3-12-45-13-14-46-15-16-47-28-10-11-29(44-2)31(35)30(28)32(41)21-4-6-22(7-5-21)33(42)38-26-19-36-20-27(26)39-34(43)23-8-9-24-18-37-40-25(24)17-23/h4-11,17-18,26-27,36H,3,12-16,19-20H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)/t26-,27-/m1/s1
InChIKeyOHRZTXUGGBEFFS-KAYWLYCHSA-N
XLogP3.26
TPSA152.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.70
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide 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-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (CID 122512725) is N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is CCCOCCOCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The InChIKey is OHRZTXUGGBEFFS-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H38FN5O7/c1-3-12-45-13-14-46-15-16-47-28-10-11-29(44-2)31(35)30(28)32(41)21-4-6-22(7-5-21)33(42)38-26-19-36-20-27(26)39-34(43)23-8-9-24-18-37-40-25(24)17-23/h4-11,17-18,26-27,36H,3,12-16,19-20H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)/t26-,27-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide has a molecular weight of 647.70 g/mol, XLogP of 3.26, 16 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-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 122512725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).