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

C25H28F3N5O4 — CID 129283985

IUPACN-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC([C@@](C)(O)C(F)(F)F)CC3)cc2O1
InChIInChI=1S/C25H28F3N5O4/c1-23(14-34)12-15-10-18(31-22(35)17-13-30-33-7-3-6-29-21(17)33)19(11-20(15)37-23)32-8-4-16(5-9-32)24(2,36)25(26,27)28/h3,6-7,10-11,13,16,34,36H,4-5,8-9,12,14H2,1-2H3,(H,31,35)/t23-,24-/m1/s1
InChIKeySKHPIZDOPBOMIW-DNQXCXABSA-N
MW519.52 g/mol
LogP3.20
Rot. Bonds5

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

N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129283985) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129283985
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC NameN-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC([C@@](C)(O)C(F)(F)F)CC3)cc2O1
InChIInChI=1S/C25H28F3N5O4/c1-23(14-34)12-15-10-18(31-22(35)17-13-30-33-7-3-6-29-21(17)33)19(11-20(15)37-23)32-8-4-16(5-9-32)24(2,36)25(26,27)28/h3,6-7,10-11,13,16,34,36H,4-5,8-9,12,14H2,1-2H3,(H,31,35)/t23-,24-/m1/s1
InChIKeySKHPIZDOPBOMIW-DNQXCXABSA-N
XLogP3.20
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129283985) is N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC([C@@](C)(O)C(F)(F)F)CC3)cc2O1.
What is the InChIKey of N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SKHPIZDOPBOMIW-DNQXCXABSA-N. The full InChI is InChI=1S/C25H28F3N5O4/c1-23(14-34)12-15-10-18(31-22(35)17-13-30-33-7-3-6-29-21(17)33)19(11-20(15)37-23)32-8-4-16(5-9-32)24(2,36)25(26,27)28/h3,6-7,10-11,13,16,34,36H,4-5,8-9,12,14H2,1-2H3,(H,31,35)/t23-,24-/m1/s1.
What are the key properties of N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(hydroxymethyl)-2-methyl-6-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129283985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).