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

C23H26FN5O4 — CID 129284058

IUPACN-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(F)(CO)CC3)cc2O1
InChIInChI=1S/C23H26FN5O4/c1-22(13-30)11-15-9-17(27-21(32)16-12-26-29-6-2-5-25-20(16)29)18(10-19(15)33-22)28-7-3-23(24,14-31)4-8-28/h2,5-6,9-10,12,30-31H,3-4,7-8,11,13-14H2,1H3,(H,27,32)/t22-/m1/s1
InChIKeyXQCGRWQJQSYMGC-JOCHJYFZSA-N
MW455.49 g/mol
LogP1.97
Rot. Bonds5

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

N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284058) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284058
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC NameN-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(F)(CO)CC3)cc2O1
InChIInChI=1S/C23H26FN5O4/c1-22(13-30)11-15-9-17(27-21(32)16-12-26-29-6-2-5-25-20(16)29)18(10-19(15)33-22)28-7-3-23(24,14-31)4-8-28/h2,5-6,9-10,12,30-31H,3-4,7-8,11,13-14H2,1H3,(H,27,32)/t22-/m1/s1
InChIKeyXQCGRWQJQSYMGC-JOCHJYFZSA-N
XLogP1.97
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284058) is N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)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-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(F)(CO)CC3)cc2O1.
What is the InChIKey of N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XQCGRWQJQSYMGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-22(13-30)11-15-9-17(27-21(32)16-12-26-29-6-2-5-25-20(16)29)18(10-19(15)33-22)28-7-3-23(24,14-31)4-8-28/h2,5-6,9-10,12,30-31H,3-4,7-8,11,13-14H2,1H3,(H,27,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).