N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H31F2N7O3 — CID 129297776

IUPACN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cnc2c(C(=O)Nc3cc4c(cc3N3CCN(CC(F)F)CC3)OC3(CCOCC3)C4)cnn2c1
InChIInChI=1S/C26H31F2N7O3/c1-29-18-13-30-24-19(14-31-35(24)15-18)25(36)32-20-10-17-12-26(2-8-37-9-3-26)38-22(17)11-21(20)34-6-4-33(5-7-34)16-23(27)28/h10-11,13-15,23,29H,2-9,12,16H2,1H3,(H,32,36)
InChIKeyCWBIKNLTELDYNZ-UHFFFAOYSA-N
MW527.58 g/mol
LogP2.89
Rot. Bonds6

About N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297776) has the molecular formula C26H31F2N7O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297776
Molecular FormulaC26H31F2N7O3
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cnc2c(C(=O)Nc3cc4c(cc3N3CCN(CC(F)F)CC3)OC3(CCOCC3)C4)cnn2c1
InChIInChI=1S/C26H31F2N7O3/c1-29-18-13-30-24-19(14-31-35(24)15-18)25(36)32-20-10-17-12-26(2-8-37-9-3-26)38-22(17)11-21(20)34-6-4-33(5-7-34)16-23(27)28/h10-11,13-15,23,29H,2-9,12,16H2,1H3,(H,32,36)
InChIKeyCWBIKNLTELDYNZ-UHFFFAOYSA-N
XLogP2.89
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297776) is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cnc2c(C(=O)Nc3cc4c(cc3N3CCN(CC(F)F)CC3)OC3(CCOCC3)C4)cnn2c1.
What is the InChIKey of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CWBIKNLTELDYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O3/c1-29-18-13-30-24-19(14-31-35(24)15-18)25(36)32-20-10-17-12-26(2-8-37-9-3-26)38-22(17)11-21(20)34-6-4-33(5-7-34)16-23(27)28/h10-11,13-15,23,29H,2-9,12,16H2,1H3,(H,32,36).
What are the key properties of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-oxane]-5-yl]-6-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).