N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H26F4N6O3 — CID 129284099

IUPACN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(COC(F)F)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2O1
InChIInChI=1S/C24H26F4N6O3/c1-24(14-36-23(27)28)11-15-9-17(31-22(35)16-12-30-34-4-2-3-29-21(16)34)18(10-19(15)37-24)33-7-5-32(6-8-33)13-20(25)26/h2-4,9-10,12,20,23H,5-8,11,13-14H2,1H3,(H,31,35)
InChIKeyOOHKZIQRMWNBIQ-UHFFFAOYSA-N
MW522.50 g/mol
LogP3.30
Rot. Bonds8

About N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284099) has the molecular formula C24H26F4N6O3 and a molecular weight of 522.50 g/mol. Its IUPAC name is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284099
Molecular FormulaC24H26F4N6O3
Molecular Weight522.50 g/mol
Exact Mass522.20
IUPAC NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(COC(F)F)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2O1
InChIInChI=1S/C24H26F4N6O3/c1-24(14-36-23(27)28)11-15-9-17(31-22(35)16-12-30-34-4-2-3-29-21(16)34)18(10-19(15)37-24)33-7-5-32(6-8-33)13-20(25)26/h2-4,9-10,12,20,23H,5-8,11,13-14H2,1H3,(H,31,35)
InChIKeyOOHKZIQRMWNBIQ-UHFFFAOYSA-N
XLogP3.30
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284099) is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(COC(F)F)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2O1.
What is the InChIKey of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OOHKZIQRMWNBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N6O3/c1-24(14-36-23(27)28)11-15-9-17(31-22(35)16-12-30-34-4-2-3-29-21(16)34)18(10-19(15)37-24)33-7-5-32(6-8-33)13-20(25)26/h2-4,9-10,12,20,23H,5-8,11,13-14H2,1H3,(H,31,35).
What are the key properties of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 522.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(difluoromethoxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).