N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21F2N5O3 — CID 129297571

IUPACN-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1OCC(F)F)OC1(CCNCC1)C2)c1cnn2cccnc12
InChIInChI=1S/C21H21F2N5O3/c22-18(23)12-30-17-9-16-13(10-21(31-16)2-5-24-6-3-21)8-15(17)27-20(29)14-11-26-28-7-1-4-25-19(14)28/h1,4,7-9,11,18,24H,2-3,5-6,10,12H2,(H,27,29)
InChIKeyCAUYFIRNMDCOPI-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.68
Rot. Bonds5

About N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297571) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297571
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC NameN-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1OCC(F)F)OC1(CCNCC1)C2)c1cnn2cccnc12
InChIInChI=1S/C21H21F2N5O3/c22-18(23)12-30-17-9-16-13(10-21(31-16)2-5-24-6-3-21)8-15(17)27-20(29)14-11-26-28-7-1-4-25-19(14)28/h1,4,7-9,11,18,24H,2-3,5-6,10,12H2,(H,27,29)
InChIKeyCAUYFIRNMDCOPI-UHFFFAOYSA-N
XLogP2.68
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297571) is N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc2c(cc1OCC(F)F)OC1(CCNCC1)C2)c1cnn2cccnc12.
What is the InChIKey of N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CAUYFIRNMDCOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c22-18(23)12-30-17-9-16-13(10-21(31-16)2-5-24-6-3-21)8-15(17)27-20(29)14-11-26-28-7-1-4-25-19(14)28/h1,4,7-9,11,18,24H,2-3,5-6,10,12H2,(H,27,29).
What are the key properties of N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-difluoroethoxy)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).