N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C14H10ClF3N6OS — CID 42104223

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCn1ncc2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)ncnc21
InChIInChI=1S/C14H10ClF3N6OS/c1-24-12-8(4-22-24)13(21-6-20-12)26-5-10(25)23-11-9(15)2-7(3-19-11)14(16,17)18/h2-4,6H,5H2,1H3,(H,19,23,25)
InChIKeyQCMDRGSWPFCEIN-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.16
Rot. Bonds4

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 42104223) has the molecular formula C14H10ClF3N6OS and a molecular weight of 402.79 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID42104223
Molecular FormulaC14H10ClF3N6OS
Molecular Weight402.79 g/mol
Exact Mass402.03
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCn1ncc2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)ncnc21
InChIInChI=1S/C14H10ClF3N6OS/c1-24-12-8(4-22-24)13(21-6-20-12)26-5-10(25)23-11-9(15)2-7(3-19-11)14(16,17)18/h2-4,6H,5H2,1H3,(H,19,23,25)
InChIKeyQCMDRGSWPFCEIN-UHFFFAOYSA-N
XLogP3.16
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 32642852
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyridin-2-ylsulfanylacetamide
CID 2464434
N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104675
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 42103957
N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104214
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
N-(1-methoxypropan-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 46694718
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4574325
N'-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]furan-2-carbohydrazide
CID 17442210
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2452228
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2439059

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 42104223) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is Cn1ncc2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)ncnc21.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is QCMDRGSWPFCEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N6OS/c1-24-12-8(4-22-24)13(21-6-20-12)26-5-10(25)23-11-9(15)2-7(3-19-11)14(16,17)18/h2-4,6H,5H2,1H3,(H,19,23,25).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 402.79 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 42104223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).