2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide

C28H29BrFN5O5S2 — CID 56962846

IUPAC2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCNS(=O)(=O)Cc3ccc(F)cc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C28H29BrFN5O5S2/c1-31-28(36)27-24-15-23(19-5-6-19)26(16-25(24)33-35(27)22-11-7-20(29)8-12-22)34(41(2,37)38)14-13-32-42(39,40)17-18-3-9-21(30)10-4-18/h3-4,7-12,15-16,19,32H,5-6,13-14,17H2,1-2H3,(H,31,36)
InChIKeyNLFAZLINIOJHCL-UHFFFAOYSA-N
MW678.61 g/mol
LogP4.05
Rot. Bonds11

About 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide

2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide (PubChem CID 56962846) has the molecular formula C28H29BrFN5O5S2 and a molecular weight of 678.61 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
PubChem CID56962846
Molecular FormulaC28H29BrFN5O5S2
Molecular Weight678.61 g/mol
Exact Mass677.08
IUPAC Name2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCNS(=O)(=O)Cc3ccc(F)cc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C28H29BrFN5O5S2/c1-31-28(36)27-24-15-23(19-5-6-19)26(16-25(24)33-35(27)22-11-7-20(29)8-12-22)34(41(2,37)38)14-13-32-42(39,40)17-18-3-9-21(30)10-4-18/h3-4,7-12,15-16,19,32H,5-6,13-14,17H2,1-2H3,(H,31,36)
InChIKeyNLFAZLINIOJHCL-UHFFFAOYSA-N
XLogP4.05
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.61
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide (CID 56962846) is 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCNS(=O)(=O)Cc3ccc(F)cc3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide?
The InChIKey is NLFAZLINIOJHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrFN5O5S2/c1-31-28(36)27-24-15-23(19-5-6-19)26(16-25(24)33-35(27)22-11-7-20(29)8-12-22)34(41(2,37)38)14-13-32-42(39,40)17-18-3-9-21(30)10-4-18/h3-4,7-12,15-16,19,32H,5-6,13-14,17H2,1-2H3,(H,31,36).
What are the key properties of 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide?
2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide has a molecular weight of 678.61 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-cyclopropyl-6-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide is sourced from PubChem (CID 56962846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).