2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H25F3N6O3 — CID 140929451

IUPAC2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@]1(CO)Cc2cc(-c3nn4cccnc4c3C(N)=O)c(N3C[C@H]4C[C@@H]3CN4CC(F)(F)F)cc2O1
InChIInChI=1S/C24H25F3N6O3/c1-23(12-34)8-13-5-16(20-19(21(28)35)22-29-3-2-4-33(22)30-20)17(7-18(13)36-23)32-10-14-6-15(32)9-31(14)11-24(25,26)27/h2-5,7,14-15,34H,6,8-12H2,1H3,(H2,28,35)/t14-,15-,23-/m1/s1
InChIKeyIYPSYKINBXPPJS-GGOJBBCOSA-N
MW502.50 g/mol
LogP2.01
Rot. Bonds5

About 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140929451) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140929451
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@]1(CO)Cc2cc(-c3nn4cccnc4c3C(N)=O)c(N3C[C@H]4C[C@@H]3CN4CC(F)(F)F)cc2O1
InChIInChI=1S/C24H25F3N6O3/c1-23(12-34)8-13-5-16(20-19(21(28)35)22-29-3-2-4-33(22)30-20)17(7-18(13)36-23)32-10-14-6-15(32)9-31(14)11-24(25,26)27/h2-5,7,14-15,34H,6,8-12H2,1H3,(H2,28,35)/t14-,15-,23-/m1/s1
InChIKeyIYPSYKINBXPPJS-GGOJBBCOSA-N
XLogP2.01
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140929451) is 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@]1(CO)Cc2cc(-c3nn4cccnc4c3C(N)=O)c(N3C[C@H]4C[C@@H]3CN4CC(F)(F)F)cc2O1.
What is the InChIKey of 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IYPSYKINBXPPJS-GGOJBBCOSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-23(12-34)8-13-5-16(20-19(21(28)35)22-29-3-2-4-33(22)30-20)17(7-18(13)36-23)32-10-14-6-15(32)9-31(14)11-24(25,26)27/h2-5,7,14-15,34H,6,8-12H2,1H3,(H2,28,35)/t14-,15-,23-/m1/s1.
What are the key properties of 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(hydroxymethyl)-2-methyl-6-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140929451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).