N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H15F3N4O4 — CID 129284611

IUPACN-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(OC(F)(F)F)cc2O1
InChIInChI=1S/C18H15F3N4O4/c1-17(9-26)7-10-5-12(14(6-13(10)28-17)29-18(19,20)21)24-16(27)11-8-23-25-4-2-3-22-15(11)25/h2-6,8,26H,7,9H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyOETWYCDZBGTHKU-KRWDZBQOSA-N
MW408.34 g/mol
LogP2.57
Rot. Bonds4

About N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284611) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284611
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC NameN-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(OC(F)(F)F)cc2O1
InChIInChI=1S/C18H15F3N4O4/c1-17(9-26)7-10-5-12(14(6-13(10)28-17)29-18(19,20)21)24-16(27)11-8-23-25-4-2-3-22-15(11)25/h2-6,8,26H,7,9H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyOETWYCDZBGTHKU-KRWDZBQOSA-N
XLogP2.57
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284611) is N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(OC(F)(F)F)cc2O1.
What is the InChIKey of N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OETWYCDZBGTHKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c1-17(9-26)7-10-5-12(14(6-13(10)28-17)29-18(19,20)21)24-16(27)11-8-23-25-4-2-3-22-15(11)25/h2-6,8,26H,7,9H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(hydroxymethyl)-2-methyl-6-(trifluoromethoxy)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).