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

C30H34ClFN8O4 — CID 130300317

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(C4CC4)CC3)cc12
InChIInChI=1S/C30H34ClFN8O4/c31-23-3-1-2-18(27(23)32)15-34-25(41)16-39(21-7-8-21)26(42)17-40-24-9-4-19(14-22(24)28(36-40)29(33)43)35-30(44)38-12-10-37(11-13-38)20-5-6-20/h1-4,9,14,20-21H,5-8,10-13,15-17H2,(H2,33,43)(H,34,41)(H,35,44)
InChIKeyZHNLFMKNBJQZNY-UHFFFAOYSA-N
MW625.11 g/mol
LogP2.55
Rot. Bonds10

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide (PubChem CID 130300317) has the molecular formula C30H34ClFN8O4 and a molecular weight of 625.11 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide
PubChem CID130300317
Molecular FormulaC30H34ClFN8O4
Molecular Weight625.11 g/mol
Exact Mass624.24
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(C4CC4)CC3)cc12
InChIInChI=1S/C30H34ClFN8O4/c31-23-3-1-2-18(27(23)32)15-34-25(41)16-39(21-7-8-21)26(42)17-40-24-9-4-19(14-22(24)28(36-40)29(33)43)35-30(44)38-12-10-37(11-13-38)20-5-6-20/h1-4,9,14,20-21H,5-8,10-13,15-17H2,(H2,33,43)(H,34,41)(H,35,44)
InChIKeyZHNLFMKNBJQZNY-UHFFFAOYSA-N
XLogP2.55
TPSA145.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.11
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-cyclopropylpiperazine-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-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide (CID 130300317) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-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-cyclopropylpiperazine-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-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(C4CC4)CC3)cc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide?
The InChIKey is ZHNLFMKNBJQZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN8O4/c31-23-3-1-2-18(27(23)32)15-34-25(41)16-39(21-7-8-21)26(42)17-40-24-9-4-19(14-22(24)28(36-40)29(33)43)35-30(44)38-12-10-37(11-13-38)20-5-6-20/h1-4,9,14,20-21H,5-8,10-13,15-17H2,(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-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(4-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide has a molecular weight of 625.11 g/mol, XLogP of 2.55, 10 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-cyclopropylpiperazine-1-carbonyl)amino]indazole-3-carboxamide is sourced from PubChem (CID 130300317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).