5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide

C22H22BrClFN5O3 — CID 130300007

IUPAC5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21
InChIInChI=1S/C22H22BrClFN5O3/c1-12(2)29(10-18(31)27-9-13-4-3-5-16(24)20(13)25)19(32)11-30-17-7-6-14(23)8-15(17)21(28-30)22(26)33/h3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)
InChIKeyKIXDIQOKHRZBRY-UHFFFAOYSA-N
MW538.81 g/mol
LogP3.24
Rot. Bonds8

About 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide

5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130300007) has the molecular formula C22H22BrClFN5O3 and a molecular weight of 538.81 g/mol. Its IUPAC name is 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130300007
Molecular FormulaC22H22BrClFN5O3
Molecular Weight538.81 g/mol
Exact Mass537.06
IUPAC Name5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21
InChIInChI=1S/C22H22BrClFN5O3/c1-12(2)29(10-18(31)27-9-13-4-3-5-16(24)20(13)25)19(32)11-30-17-7-6-14(23)8-15(17)21(28-30)22(26)33/h3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)
InChIKeyKIXDIQOKHRZBRY-UHFFFAOYSA-N
XLogP3.24
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.81
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130300007) is 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is KIXDIQOKHRZBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClFN5O3/c1-12(2)29(10-18(31)27-9-13-4-3-5-16(24)20(13)25)19(32)11-30-17-7-6-14(23)8-15(17)21(28-30)22(26)33/h3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31).
What are the key properties of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 538.81 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130300007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).