2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H20F3N7O2 — CID 130280067

IUPAC2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(OCC(F)(F)F)C(NC(=O)c2c(N)nn3cc(CC#N)cnc23)C1
InChIInChI=1S/C17H20F3N7O2/c1-26-5-3-12(29-9-17(18,19)20)11(8-26)24-16(28)13-14(22)25-27-7-10(2-4-21)6-23-15(13)27/h6-7,11-12H,2-3,5,8-9H2,1H3,(H2,22,25)(H,24,28)
InChIKeyJFPFJEFBQNMDRN-UHFFFAOYSA-N
MW411.39 g/mol
LogP0.76
Rot. Bonds5

About 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130280067) has the molecular formula C17H20F3N7O2 and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID130280067
Molecular FormulaC17H20F3N7O2
Molecular Weight411.39 g/mol
Exact Mass411.16
IUPAC Name2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(OCC(F)(F)F)C(NC(=O)c2c(N)nn3cc(CC#N)cnc23)C1
InChIInChI=1S/C17H20F3N7O2/c1-26-5-3-12(29-9-17(18,19)20)11(8-26)24-16(28)13-14(22)25-27-7-10(2-4-21)6-23-15(13)27/h6-7,11-12H,2-3,5,8-9H2,1H3,(H2,22,25)(H,24,28)
InChIKeyJFPFJEFBQNMDRN-UHFFFAOYSA-N
XLogP0.76
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130280067) is 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(OCC(F)(F)F)C(NC(=O)c2c(N)nn3cc(CC#N)cnc23)C1.
What is the InChIKey of 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JFPFJEFBQNMDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7O2/c1-26-5-3-12(29-9-17(18,19)20)11(8-26)24-16(28)13-14(22)25-27-7-10(2-4-21)6-23-15(13)27/h6-7,11-12H,2-3,5,8-9H2,1H3,(H2,22,25)(H,24,28).
What are the key properties of 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 411.39 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(cyanomethyl)-N-[1-methyl-4-(2,2,2-trifluoroethoxy)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 130280067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).