6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide

C30H28ClFN6O4 — CID 130299712

IUPAC6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(C(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C30H28ClFN6O4/c31-23-8-4-7-20(27(23)32)15-34-25(39)16-37(21-10-11-21)26(40)17-38-24-13-19(9-12-22(24)28(36-38)29(33)41)30(42)35-14-18-5-2-1-3-6-18/h1-9,12-13,21H,10-11,14-17H2,(H2,33,41)(H,34,39)(H,35,42)
InChIKeyQARUGNDVYCMQGY-UHFFFAOYSA-N
MW591.04 g/mol
LogP3.17
Rot. Bonds11

About 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide

6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide (PubChem CID 130299712) has the molecular formula C30H28ClFN6O4 and a molecular weight of 591.04 g/mol. Its IUPAC name is 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide.

Molecular Properties

Compound Name6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide
PubChem CID130299712
Molecular FormulaC30H28ClFN6O4
Molecular Weight591.04 g/mol
Exact Mass590.18
IUPAC Name6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(C(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C30H28ClFN6O4/c31-23-8-4-7-20(27(23)32)15-34-25(39)16-37(21-10-11-21)26(40)17-38-24-13-19(9-12-22(24)28(36-38)29(33)41)30(42)35-14-18-5-2-1-3-6-18/h1-9,12-13,21H,10-11,14-17H2,(H2,33,41)(H,34,39)(H,35,42)
InChIKeyQARUGNDVYCMQGY-UHFFFAOYSA-N
XLogP3.17
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.04
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-fubinaca
CID 58124399
App-butinaca
CID 154735174
N-((1S)-2-Amino-2-oxo-1-(phenylmethyl)ethyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 44206137
1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
CID 165416442
N-[1-(2-benzamidoethyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 9910744
N-(3-Chlorobenzyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-2H-indazole-6-carboxamide
CID 24760614
N-[(3-chlorophenyl)methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
CID 58138781
1-[(2,4-dichlorophenyl)methyl]-N-(2,6-difluorophenyl)indazole-3-carboxamide
CID 130229976
1-[(2,4-dichlorophenyl)methyl]-N-(2-fluorophenyl)indazole-3-carboxamide
CID 130230203
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299573
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylic acid
CID 130299602

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide?
The IUPAC name of 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide (CID 130299712) is 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide.
What is the SMILES notation for 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide?
The canonical SMILES for 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(C(=O)NCc3ccccc3)ccc12.
What is the InChIKey of 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide?
The InChIKey is QARUGNDVYCMQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O4/c31-23-8-4-7-20(27(23)32)15-34-25(39)16-37(21-10-11-21)26(40)17-38-24-13-19(9-12-22(24)28(36-38)29(33)41)30(42)35-14-18-5-2-1-3-6-18/h1-9,12-13,21H,10-11,14-17H2,(H2,33,41)(H,34,39)(H,35,42).
What are the key properties of 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide?
6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide has a molecular weight of 591.04 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3,6-dicarboxamide is sourced from PubChem (CID 130299712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).