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

C30H29F2N5O6 — CID 91755049

IUPACN-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESO=C(N[C@@H]1CNC[C@H]1NC(=O)c1ccc2cn[nH]c2c1)c1ccc(C(=O)c2c(OCCOCCO)ccc(F)c2F)cc1
InChIInChI=1S/C30H29F2N5O6/c31-21-7-8-25(43-12-11-42-10-9-38)26(27(21)32)28(39)17-1-3-18(4-2-17)29(40)35-23-15-33-16-24(23)36-30(41)19-5-6-20-14-34-37-22(20)13-19/h1-8,13-14,23-24,33,38H,9-12,15-16H2,(H,34,37)(H,35,40)(H,36,41)/t23-,24-/m1/s1
InChIKeyXOCCNERWUVJJTB-DNQXCXABSA-N
MW593.59 g/mol
LogP1.96
Rot. Bonds12

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

N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (PubChem CID 91755049) has the molecular formula C30H29F2N5O6 and a molecular weight of 593.59 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
PubChem CID91755049
Molecular FormulaC30H29F2N5O6
Molecular Weight593.59 g/mol
Exact Mass593.21
IUPAC NameN-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESO=C(N[C@@H]1CNC[C@H]1NC(=O)c1ccc2cn[nH]c2c1)c1ccc(C(=O)c2c(OCCOCCO)ccc(F)c2F)cc1
InChIInChI=1S/C30H29F2N5O6/c31-21-7-8-25(43-12-11-42-10-9-38)26(27(21)32)28(39)17-1-3-18(4-2-17)29(40)35-23-15-33-16-24(23)36-30(41)19-5-6-20-14-34-37-22(20)13-19/h1-8,13-14,23-24,33,38H,9-12,15-16H2,(H,34,37)(H,35,40)(H,36,41)/t23-,24-/m1/s1
InChIKeyXOCCNERWUVJJTB-DNQXCXABSA-N
XLogP1.96
TPSA154.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)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

Related Compounds

N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(1H-indazol-6-yl)-1H-indazole-5-carboxamide
CID 56591398
Nop-46
CID 122483505
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-N-methyl-1H-indazole-4-carboxamide
CID 165385069
5-[[5-fluoro-2-(2-hydroxyethoxy)phenyl]methylamino]-N-methyl-1H-indazole-3-carboxamide
CID 172227127
4-(3-fluorophenyl)-3-(2-hydroxyethoxy)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 177377826
N-[[3-(1H-indazol-7-yl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156575109
N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077885
N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077962
3-[[5-(4-Fluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 21894757
(S)-5-(2,4-difluorophenoxy)-N-(1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl)-1-isobutyl-1H-indazole-6-carboxamide
CID 24865099
(S)-5-(2,4-difluorophenoxy)-1-(2-hydroxy-2-methylpropyl)-N-(2-oxopyrrolidin-3-yl)-1H-indazole-6-carboxamide
CID 24865102
(S)-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)-N-(2-oxopyrrolidin-3-yl)-1H-indazole-6-carboxamide
CID 24865103

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (CID 91755049) is N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is O=C(N[C@@H]1CNC[C@H]1NC(=O)c1ccc2cn[nH]c2c1)c1ccc(C(=O)c2c(OCCOCCO)ccc(F)c2F)cc1.
What is the InChIKey of N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The InChIKey is XOCCNERWUVJJTB-DNQXCXABSA-N. The full InChI is InChI=1S/C30H29F2N5O6/c31-21-7-8-25(43-12-11-42-10-9-38)26(27(21)32)28(39)17-1-3-18(4-2-17)29(40)35-23-15-33-16-24(23)36-30(41)19-5-6-20-14-34-37-22(20)13-19/h1-8,13-14,23-24,33,38H,9-12,15-16H2,(H,34,37)(H,35,40)(H,36,41)/t23-,24-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide has a molecular weight of 593.59 g/mol, XLogP of 1.96, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 91755049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).