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

C24H26F3N5O3 — CID 129297033

IUPACN-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(O)C(F)(F)F)CC3)cc2O1
InChIInChI=1S/C24H26F3N5O3/c1-23(2)12-15-10-17(30-22(34)16-13-29-32-7-3-6-28-21(16)32)18(11-19(15)35-23)31-8-4-14(5-9-31)20(33)24(25,26)27/h3,6-7,10-11,13-14,20,33H,4-5,8-9,12H2,1-2H3,(H,30,34)
InChIKeyJVOOIOZXYFXQJZ-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.83
Rot. Bonds4

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

N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297033) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297033
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC NameN-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(O)C(F)(F)F)CC3)cc2O1
InChIInChI=1S/C24H26F3N5O3/c1-23(2)12-15-10-17(30-22(34)16-13-29-32-7-3-6-28-21(16)32)18(11-19(15)35-23)31-8-4-14(5-9-31)20(33)24(25,26)27/h3,6-7,10-11,13-14,20,33H,4-5,8-9,12H2,1-2H3,(H,30,34)
InChIKeyJVOOIOZXYFXQJZ-UHFFFAOYSA-N
XLogP3.83
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297033) is N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(O)C(F)(F)F)CC3)cc2O1.
What is the InChIKey of N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JVOOIOZXYFXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-23(2)12-15-10-17(30-22(34)16-13-29-32-7-3-6-28-21(16)32)18(11-19(15)35-23)31-8-4-14(5-9-31)20(33)24(25,26)27/h3,6-7,10-11,13-14,20,33H,4-5,8-9,12H2,1-2H3,(H,30,34).
What are the key properties of N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).