N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C19H15BrF3N5OS — CID 86641832

IUPACN-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCOc1nc2cn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc2cc1Br
InChIInChI=1S/C19H15BrF3N5OS/c1-18(9-24,26-17(30)11-3-5-12(6-4-11)19(21,22)23)10-28-8-15-14(27-28)7-13(20)16(25-15)29-2/h3-8H,10H2,1-2H3,(H,26,30)
InChIKeyRXQOEHFGDIUHHE-UHFFFAOYSA-N
MW498.33 g/mol
LogP4.47
Rot. Bonds5

About N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86641832) has the molecular formula C19H15BrF3N5OS and a molecular weight of 498.33 g/mol. Its IUPAC name is N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86641832
Molecular FormulaC19H15BrF3N5OS
Molecular Weight498.33 g/mol
Exact Mass497.01
IUPAC NameN-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCOc1nc2cn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc2cc1Br
InChIInChI=1S/C19H15BrF3N5OS/c1-18(9-24,26-17(30)11-3-5-12(6-4-11)19(21,22)23)10-28-8-15-14(27-28)7-13(20)16(25-15)29-2/h3-8H,10H2,1-2H3,(H,26,30)
InChIKeyRXQOEHFGDIUHHE-UHFFFAOYSA-N
XLogP4.47
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 68708408
N-[2-(6-Chloro-3-methoxy-2H-pyrazolo[4,3-b]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86625592
N-[2-(6-Bromo-7-methyl-2H-pyrazolo[4,3-b]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86625597
N-[2-(6-Bromo-2H-pyrazolo[4,3-b]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86625600
4-Bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile
CID 162524096
4-[4-Amino-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-6-bromopyridin-3-amine
CID 171630066
4-[4-Amino-3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-6-bromopyridin-3-amine
CID 171630318
4-Bromo-1-(2,4-difluorophenyl)-5-methoxypyrazolo[3,4-c]pyridine
CID 172632668
N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide
CID 151737718
2-[1-(6-Bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 160946950
2-amino-3-(6-bromo-5-methoxy-2H-pyrazolo[4,3-b]pyridin-2-yl)-2-methylpropionitrile
CID 68707362
5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
CID 138692732

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86641832) is N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is COc1nc2cn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc2cc1Br.
What is the InChIKey of N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is RXQOEHFGDIUHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N5OS/c1-18(9-24,26-17(30)11-3-5-12(6-4-11)19(21,22)23)10-28-8-15-14(27-28)7-13(20)16(25-15)29-2/h3-8H,10H2,1-2H3,(H,26,30).
What are the key properties of N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 498.33 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86641832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).