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

C30H36ClFN8O5 — CID 130300074

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide
SMILESCOCCN1CCN(C(=O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)CC1
InChIInChI=1S/C30H36ClFN8O5/c1-45-14-13-37-9-11-38(12-10-37)30(44)35-20-5-8-24-22(15-20)28(29(33)43)36-40(24)18-26(42)39(21-6-7-21)17-25(41)34-16-19-3-2-4-23(31)27(19)32/h2-5,8,15,21H,6-7,9-14,16-18H2,1H3,(H2,33,43)(H,34,41)(H,35,44)
InChIKeyQZKJXBZULIEQCG-UHFFFAOYSA-N
MW643.12 g/mol
LogP2.03
Rot. Bonds12

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide (PubChem CID 130300074) has the molecular formula C30H36ClFN8O5 and a molecular weight of 643.12 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-(2-methoxyethyl)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-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide
PubChem CID130300074
Molecular FormulaC30H36ClFN8O5
Molecular Weight643.12 g/mol
Exact Mass642.25
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide
SMILESCOCCN1CCN(C(=O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)CC1
InChIInChI=1S/C30H36ClFN8O5/c1-45-14-13-37-9-11-38(12-10-37)30(44)35-20-5-8-24-22(15-20)28(29(33)43)36-40(24)18-26(42)39(21-6-7-21)17-25(41)34-16-19-3-2-4-23(31)27(19)32/h2-5,8,15,21H,6-7,9-14,16-18H2,1H3,(H2,33,43)(H,34,41)(H,35,44)
InChIKeyQZKJXBZULIEQCG-UHFFFAOYSA-N
XLogP2.03
TPSA155.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.12
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide (CID 130300074) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide is COCCN1CCN(C(=O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)CC1.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide?
The InChIKey is QZKJXBZULIEQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN8O5/c1-45-14-13-37-9-11-38(12-10-37)30(44)35-20-5-8-24-22(15-20)28(29(33)43)36-40(24)18-26(42)39(21-6-7-21)17-25(41)34-16-19-3-2-4-23(31)27(19)32/h2-5,8,15,21H,6-7,9-14,16-18H2,1H3,(H2,33,43)(H,34,41)(H,35,44).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[4-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide has a molecular weight of 643.12 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-methoxyethyl)piperazine-1-carbonyl]amino]indazole-3-carboxamide is sourced from PubChem (CID 130300074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).