N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide

C14H16FN9O — CID 31125751

IUPACN-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide
SMILESCCn1ncc(NC(=O)Cn2cc(-c3ncc(F)c(NC)n3)cn2)n1
InChIInChI=1S/C14H16FN9O/c1-3-24-19-6-11(22-24)20-12(25)8-23-7-9(4-18-23)13-17-5-10(15)14(16-2)21-13/h4-7H,3,8H2,1-2H3,(H,16,17,21)(H,20,22,25)
InChIKeyZHRMKBMGLHXTPE-UHFFFAOYSA-N
MW345.34 g/mol
LogP0.77
Rot. Bonds6

About N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide

N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide (PubChem CID 31125751) has the molecular formula C14H16FN9O and a molecular weight of 345.34 g/mol. Its IUPAC name is N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide
PubChem CID31125751
Molecular FormulaC14H16FN9O
Molecular Weight345.34 g/mol
Exact Mass345.15
IUPAC NameN-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide
SMILESCCn1ncc(NC(=O)Cn2cc(-c3ncc(F)c(NC)n3)cn2)n1
InChIInChI=1S/C14H16FN9O/c1-3-24-19-6-11(22-24)20-12(25)8-23-7-9(4-18-23)13-17-5-10(15)14(16-2)21-13/h4-7H,3,8H2,1-2H3,(H,16,17,21)(H,20,22,25)
InChIKeyZHRMKBMGLHXTPE-UHFFFAOYSA-N
XLogP0.77
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide (CID 31125751) is N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide is CCn1ncc(NC(=O)Cn2cc(-c3ncc(F)c(NC)n3)cn2)n1.
What is the InChIKey of N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide?
The InChIKey is ZHRMKBMGLHXTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN9O/c1-3-24-19-6-11(22-24)20-12(25)8-23-7-9(4-18-23)13-17-5-10(15)14(16-2)21-13/h4-7H,3,8H2,1-2H3,(H,16,17,21)(H,20,22,25).
What are the key properties of N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide?
N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide has a molecular weight of 345.34 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyltriazol-4-yl)-2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 31125751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).