1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide

C21H21ClFN5O3 — CID 130299573

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C21H21ClFN5O3/c1-2-27(11-17(29)25-10-13-6-5-8-15(22)19(13)23)18(30)12-28-16-9-4-3-7-14(16)20(26-28)21(24)31/h3-9H,2,10-12H2,1H3,(H2,24,31)(H,25,29)
InChIKeyKOESKHPJDCBLAZ-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.09
Rot. Bonds8

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299573) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299573
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C21H21ClFN5O3/c1-2-27(11-17(29)25-10-13-6-5-8-15(22)19(13)23)18(30)12-28-16-9-4-3-7-14(16)20(26-28)21(24)31/h3-9H,2,10-12H2,1H3,(H2,24,31)(H,25,29)
InChIKeyKOESKHPJDCBLAZ-UHFFFAOYSA-N
XLogP2.09
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130299573) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide is CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is KOESKHPJDCBLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-2-27(11-17(29)25-10-13-6-5-8-15(22)19(13)23)18(30)12-28-16-9-4-3-7-14(16)20(26-28)21(24)31/h3-9H,2,10-12H2,1H3,(H2,24,31)(H,25,29).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).