N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H27F2N5O4 — CID 129284072

IUPACN-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(O)C(F)F)CC3)cc2O1
InChIInChI=1S/C24H27F2N5O4/c1-24(13-32)11-15-9-17(29-23(34)16-12-28-31-6-2-5-27-22(16)31)18(10-19(15)35-24)30-7-3-14(4-8-30)20(33)21(25)26/h2,5-6,9-10,12,14,20-21,32-33H,3-4,7-8,11,13H2,1H3,(H,29,34)
InChIKeyQYJJSCQPMZNNIE-UHFFFAOYSA-N
MW487.51 g/mol
LogP2.51
Rot. Bonds6

About N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284072) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284072
Molecular FormulaC24H27F2N5O4
Molecular Weight487.51 g/mol
Exact Mass487.20
IUPAC NameN-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(O)C(F)F)CC3)cc2O1
InChIInChI=1S/C24H27F2N5O4/c1-24(13-32)11-15-9-17(29-23(34)16-12-28-31-6-2-5-27-22(16)31)18(10-19(15)35-24)30-7-3-14(4-8-30)20(33)21(25)26/h2,5-6,9-10,12,14,20-21,32-33H,3-4,7-8,11,13H2,1H3,(H,29,34)
InChIKeyQYJJSCQPMZNNIE-UHFFFAOYSA-N
XLogP2.51
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284072) is N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(O)C(F)F)CC3)cc2O1.
What is the InChIKey of N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QYJJSCQPMZNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O4/c1-24(13-32)11-15-9-17(29-23(34)16-12-28-31-6-2-5-27-22(16)31)18(10-19(15)35-24)30-7-3-14(4-8-30)20(33)21(25)26/h2,5-6,9-10,12,14,20-21,32-33H,3-4,7-8,11,13H2,1H3,(H,29,34).
What are the key properties of N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).