1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide

C34H35ClF2N8O4 — CID 130300248

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C34H35ClF2N8O4/c35-27-3-1-2-22(31(27)37)17-39-29(46)19-44(25-9-10-25)30(47)20-45-28-11-8-24(16-26(28)32(41-45)33(38)48)40-34(49)43-14-12-42(13-15-43)18-21-4-6-23(36)7-5-21/h1-8,11,16,25H,9-10,12-15,17-20H2,(H2,38,48)(H,39,46)(H,40,49)
InChIKeyBEQIHGYSIRUYPP-UHFFFAOYSA-N
MW693.16 g/mol
LogP3.72
Rot. Bonds11

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide (PubChem CID 130300248) has the molecular formula C34H35ClF2N8O4 and a molecular weight of 693.16 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide
PubChem CID130300248
Molecular FormulaC34H35ClF2N8O4
Molecular Weight693.16 g/mol
Exact Mass692.24
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C34H35ClF2N8O4/c35-27-3-1-2-22(31(27)37)17-39-29(46)19-44(25-9-10-25)30(47)20-45-28-11-8-24(16-26(28)32(41-45)33(38)48)40-34(49)43-14-12-42(13-15-43)18-21-4-6-23(36)7-5-21/h1-8,11,16,25H,9-10,12-15,17-20H2,(H2,38,48)(H,39,46)(H,40,49)
InChIKeyBEQIHGYSIRUYPP-UHFFFAOYSA-N
XLogP3.72
TPSA145.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.16
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide (CID 130300248) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(Cc4ccc(F)cc4)CC3)cc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide?
The InChIKey is BEQIHGYSIRUYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF2N8O4/c35-27-3-1-2-22(31(27)37)17-39-29(46)19-44(25-9-10-25)30(47)20-45-28-11-8-24(16-26(28)32(41-45)33(38)48)40-34(49)43-14-12-42(13-15-43)18-21-4-6-23(36)7-5-21/h1-8,11,16,25H,9-10,12-15,17-20H2,(H2,38,48)(H,39,46)(H,40,49).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide has a molecular weight of 693.16 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]indazole-3-carboxamide is sourced from PubChem (CID 130300248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).