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

C30H30ClF2N5O6 — CID 91755048

IUPACN-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CNC[C@H]1NC(=O)c1ccc2cn[nH]c2c1)c1ccc(C(=O)c2c(OCCOCCO)ccc(F)c2F)cc1
InChIInChI=1S/C30H29F2N5O6.ClH/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);1H/t23-,24-;/m1./s1
InChIKeyHCUPJKDOJSAUHO-BNUOYOMZSA-N
MW630.05 g/mol
LogP2.38
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;hydrochloride

N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;hydrochloride (PubChem CID 91755048) has the molecular formula C30H30ClF2N5O6 and a molecular weight of 630.05 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;hydrochloride.

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;hydrochloride
PubChem CID91755048
Molecular FormulaC30H30ClF2N5O6
Molecular Weight630.05 g/mol
Exact Mass629.19
IUPAC NameN-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CNC[C@H]1NC(=O)c1ccc2cn[nH]c2c1)c1ccc(C(=O)c2c(OCCOCCO)ccc(F)c2F)cc1
InChIInChI=1S/C30H29F2N5O6.ClH/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);1H/t23-,24-;/m1./s1
InChIKeyHCUPJKDOJSAUHO-BNUOYOMZSA-N
XLogP2.38
TPSA154.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.05
LogP ≤ 52.38
H-Bond Donors ≤ 55
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-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;hydrochloride?
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;hydrochloride (CID 91755048) is N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is HCUPJKDOJSAUHO-BNUOYOMZSA-N. The full InChI is InChI=1S/C30H29F2N5O6.ClH/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);1H/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;hydrochloride?
N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;hydrochloride has a molecular weight of 630.05 g/mol, XLogP of 2.38, 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;hydrochloride is sourced from PubChem (CID 91755048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).