N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid

C17H20F3N9O3 — CID 154887784

IUPACN-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCn1cc(NC(=O)Cn2cc(-c3nc(C)cc(NC)n3)cn2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N9O.C2HF3O2/c1-4-23-8-13(21-22-23)19-14(25)9-24-7-11(6-17-24)15-18-10(2)5-12(16-3)20-15;3-2(4,5)1(6)7/h5-8H,4,9H2,1-3H3,(H,19,25)(H,16,18,20);(H,6,7)
InChIKeyYOYXZQPRPBQETJ-UHFFFAOYSA-N
MW455.40 g/mol
LogP1.57
Rot. Bonds6

About N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid

N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 154887784) has the molecular formula C17H20F3N9O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID154887784
Molecular FormulaC17H20F3N9O3
Molecular Weight455.40 g/mol
Exact Mass455.16
IUPAC NameN-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCn1cc(NC(=O)Cn2cc(-c3nc(C)cc(NC)n3)cn2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N9O.C2HF3O2/c1-4-23-8-13(21-22-23)19-14(25)9-24-7-11(6-17-24)15-18-10(2)5-12(16-3)20-15;3-2(4,5)1(6)7/h5-8H,4,9H2,1-3H3,(H,19,25)(H,16,18,20);(H,6,7)
InChIKeyYOYXZQPRPBQETJ-UHFFFAOYSA-N
XLogP1.57
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 154887784) is N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid is CCn1cc(NC(=O)Cn2cc(-c3nc(C)cc(NC)n3)cn2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YOYXZQPRPBQETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N9O.C2HF3O2/c1-4-23-8-13(21-22-23)19-14(25)9-24-7-11(6-17-24)15-18-10(2)5-12(16-3)20-15;3-2(4,5)1(6)7/h5-8H,4,9H2,1-3H3,(H,19,25)(H,16,18,20);(H,6,7).
What are the key properties of N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid?
N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.40 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyltriazol-4-yl)-2-[4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).