N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C18H13BrF3N5S — CID 86641837

IUPACN-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2cc(Br)ncc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13BrF3N5S/c1-17(9-23,10-27-8-12-6-15(19)24-7-14(12)26-27)25-16(28)11-2-4-13(5-3-11)18(20,21)22/h2-8H,10H2,1H3,(H,25,28)
InChIKeyYBGKYYMUHLDWLN-UHFFFAOYSA-N
MW468.30 g/mol
LogP4.46
Rot. Bonds4

About N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86641837) has the molecular formula C18H13BrF3N5S and a molecular weight of 468.30 g/mol. Its IUPAC name is N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86641837
Molecular FormulaC18H13BrF3N5S
Molecular Weight468.30 g/mol
Exact Mass467.00
IUPAC NameN-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2cc(Br)ncc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13BrF3N5S/c1-17(9-23,10-27-8-12-6-15(19)24-7-14(12)26-27)25-16(28)11-2-4-13(5-3-11)18(20,21)22/h2-8H,10H2,1H3,(H,25,28)
InChIKeyYBGKYYMUHLDWLN-UHFFFAOYSA-N
XLogP4.46
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 54.46
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-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-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-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86641837) is N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1cc2cc(Br)ncc2n1)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is YBGKYYMUHLDWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N5S/c1-17(9-23,10-27-8-12-6-15(19)24-7-14(12)26-27)25-16(28)11-2-4-13(5-3-11)18(20,21)22/h2-8H,10H2,1H3,(H,25,28).
What are the key properties of N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 468.30 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromopyrazolo[3,4-c]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86641837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).