cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

C18H16F3N9OS — CID 177236070

IUPACcyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCSc1nn2c(C(N)=O)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C.N#CN
InChIInChI=1S/C17H14F3N7OS.CH2N2/c1-3-29-16-12(14-22-5-4-9(13(21)28)27(14)25-16)15-24-8-6-11(17(18,19)20)23-7-10(8)26(15)2;2-1-3/h4-7H,3H2,1-2H3,(H2,21,28);2H2
InChIKeyHHUNPPRBWULVGX-UHFFFAOYSA-N
MW463.45 g/mol
LogP2.33
Rot. Bonds4

About cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236070) has the molecular formula C18H16F3N9OS and a molecular weight of 463.45 g/mol. Its IUPAC name is cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Namecyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID177236070
Molecular FormulaC18H16F3N9OS
Molecular Weight463.45 g/mol
Exact Mass463.12
IUPAC Namecyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCSc1nn2c(C(N)=O)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C.N#CN
InChIInChI=1S/C17H14F3N7OS.CH2N2/c1-3-29-16-12(14-22-5-4-9(13(21)28)27(14)25-16)15-24-8-6-11(17(18,19)20)23-7-10(8)26(15)2;2-1-3/h4-7H,3H2,1-2H3,(H2,21,28);2H2
InChIKeyHHUNPPRBWULVGX-UHFFFAOYSA-N
XLogP2.33
TPSA153.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[7-(2,4-dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 155738763
N-(ethyl-methyl-oxo-λ6-sulfanylidene)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236190
2-ethylsulfonyl-N-[2-(methylamino)-2-oxoethyl]-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236155
2-[5-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 155738740
methyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopropane-1-carboxylate
CID 177236390
N-[[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]acetamide
CID 177235986
[[7-cyclopropyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-2-yl]-ethyl-oxo-λ6-sulfanylidene]cyanamide
CID 177235768
2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]propanenitrile
CID 150882893
ethyl 1-[[2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropane-1-carboxylate
CID 177235810
5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazole-2-carboxamide
CID 142401163
5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-2-amine
CID 154980356
2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate
CID 175893153

Frequently Asked Questions

What is the IUPAC name of cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236070) is cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCSc1nn2c(C(N)=O)ccnc2c1-c1nc2cc(C(F)(F)F)ncc2n1C.N#CN.
What is the InChIKey of cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is HHUNPPRBWULVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7OS.CH2N2/c1-3-29-16-12(14-22-5-4-9(13(21)28)27(14)25-16)15-24-8-6-11(17(18,19)20)23-7-10(8)26(15)2;2-1-3/h4-7H,3H2,1-2H3,(H2,21,28);2H2.
What are the key properties of cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 463.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).