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

C33H35F2N5O6 — CID 122512730

IUPACN-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESCCCOCCOCCOc1ccc(F)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C33H35F2N5O6/c1-2-11-44-12-13-45-14-15-46-28-10-9-24(34)30(35)29(28)31(41)20-3-5-21(6-4-20)32(42)38-26-18-36-19-27(26)39-33(43)22-7-8-23-17-37-40-25(23)16-22/h3-10,16-17,26-27,36H,2,11-15,18-19H2,1H3,(H,37,40)(H,38,42)(H,39,43)/t26-,27-/m1/s1
InChIKeyINUXIUMZCKKVSD-KAYWLYCHSA-N
MW635.67 g/mol
LogP3.39
Rot. Bonds15

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

N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (PubChem CID 122512730) has the molecular formula C33H35F2N5O6 and a molecular weight of 635.67 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)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-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
PubChem CID122512730
Molecular FormulaC33H35F2N5O6
Molecular Weight635.67 g/mol
Exact Mass635.26
IUPAC NameN-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
SMILESCCCOCCOCCOc1ccc(F)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C33H35F2N5O6/c1-2-11-44-12-13-45-14-15-46-28-10-9-24(34)30(35)29(28)31(41)20-3-5-21(6-4-20)32(42)38-26-18-36-19-27(26)39-33(43)22-7-8-23-17-37-40-25(23)16-22/h3-10,16-17,26-27,36H,2,11-15,18-19H2,1H3,(H,37,40)(H,38,42)(H,39,43)/t26-,27-/m1/s1
InChIKeyINUXIUMZCKKVSD-KAYWLYCHSA-N
XLogP3.39
TPSA143.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.67
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide (CID 122512730) is N-[(3R,4R)-4-[[4-[2,3-difluoro-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-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is CCCOCCOCCOc1ccc(F)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-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
The InChIKey is INUXIUMZCKKVSD-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H35F2N5O6/c1-2-11-44-12-13-45-14-15-46-28-10-9-24(34)30(35)29(28)31(41)20-3-5-21(6-4-20)32(42)38-26-18-36-19-27(26)39-33(43)22-7-8-23-17-37-40-25(23)16-22/h3-10,16-17,26-27,36H,2,11-15,18-19H2,1H3,(H,37,40)(H,38,42)(H,39,43)/t26-,27-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide?
N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide has a molecular weight of 635.67 g/mol, XLogP of 3.39, 15 rotatable bonds, 4 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-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 122512730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).