N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C18H12Br2F3N5S — CID 86641833

IUPACN-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2nc(Br)c(Br)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12Br2F3N5S/c1-17(8-24,9-28-7-14-13(27-28)6-12(19)15(20)25-14)26-16(29)10-2-4-11(5-3-10)18(21,22)23/h2-7H,9H2,1H3,(H,26,29)
InChIKeySZUAPGJMLDZCRT-UHFFFAOYSA-N
MW547.20 g/mol
LogP5.22
Rot. Bonds4

About N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86641833) has the molecular formula C18H12Br2F3N5S and a molecular weight of 547.20 g/mol. Its IUPAC name is N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86641833
Molecular FormulaC18H12Br2F3N5S
Molecular Weight547.20 g/mol
Exact Mass544.91
IUPAC NameN-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2nc(Br)c(Br)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12Br2F3N5S/c1-17(8-24,9-28-7-14-13(27-28)6-12(19)15(20)25-14)26-16(29)10-2-4-11(5-3-10)18(21,22)23/h2-7H,9H2,1H3,(H,26,29)
InChIKeySZUAPGJMLDZCRT-UHFFFAOYSA-N
XLogP5.22
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.20
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86641833) is N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1cc2nc(Br)c(Br)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is SZUAPGJMLDZCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2F3N5S/c1-17(8-24,9-28-7-14-13(27-28)6-12(19)15(20)25-14)26-16(29)10-2-4-11(5-3-10)18(21,22)23/h2-7H,9H2,1H3,(H,26,29).
What are the key properties of N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 547.20 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(5,6-dibromopyrazolo[4,3-b]pyridin-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86641833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).