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

C23H25FN6O3 — CID 129297088

IUPACN-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(F)(C(N)=O)CC3)cc2O1
InChIInChI=1S/C23H25FN6O3/c1-22(2)12-14-10-16(28-20(31)15-13-27-30-7-3-6-26-19(15)30)17(11-18(14)33-22)29-8-4-23(24,5-9-29)21(25)32/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3,(H2,25,32)(H,28,31)
InChIKeyDOLKQINZBJQOQB-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.49
Rot. Bonds4

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

N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297088) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297088
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC NameN-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(F)(C(N)=O)CC3)cc2O1
InChIInChI=1S/C23H25FN6O3/c1-22(2)12-14-10-16(28-20(31)15-13-27-30-7-3-6-26-19(15)30)17(11-18(14)33-22)29-8-4-23(24,5-9-29)21(25)32/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3,(H2,25,32)(H,28,31)
InChIKeyDOLKQINZBJQOQB-UHFFFAOYSA-N
XLogP2.49
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297088) is N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(F)(C(N)=O)CC3)cc2O1.
What is the InChIKey of N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DOLKQINZBJQOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-22(2)12-14-10-16(28-20(31)15-13-27-30-7-3-6-26-19(15)30)17(11-18(14)33-22)29-8-4-23(24,5-9-29)21(25)32/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3,(H2,25,32)(H,28,31).
What are the key properties of N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-carbamoyl-4-fluoropiperidin-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).