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

C23H26F2N6O3 — CID 129284276

IUPACN-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2O1
InChIInChI=1S/C23H26F2N6O3/c1-23(14-32)11-15-9-17(28-22(33)16-12-27-31-4-2-3-26-21(16)31)18(10-19(15)34-23)30-7-5-29(6-8-30)13-20(24)25/h2-4,9-10,12,20,32H,5-8,11,13-14H2,1H3,(H,28,33)/t23-/m0/s1
InChIKeyKKOAGXGAZUIVQV-QHCPKHFHSA-N
MW472.50 g/mol
LogP2.05
Rot. Bonds6

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

N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284276) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284276
Molecular FormulaC23H26F2N6O3
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC NameN-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2O1
InChIInChI=1S/C23H26F2N6O3/c1-23(14-32)11-15-9-17(28-22(33)16-12-27-31-4-2-3-26-21(16)31)18(10-19(15)34-23)30-7-5-29(6-8-30)13-20(24)25/h2-4,9-10,12,20,32H,5-8,11,13-14H2,1H3,(H,28,33)/t23-/m0/s1
InChIKeyKKOAGXGAZUIVQV-QHCPKHFHSA-N
XLogP2.05
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]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-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284276) is N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2O1.
What is the InChIKey of N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KKOAGXGAZUIVQV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c1-23(14-32)11-15-9-17(28-22(33)16-12-27-31-4-2-3-26-21(16)31)18(10-19(15)34-23)30-7-5-29(6-8-30)13-20(24)25/h2-4,9-10,12,20,32H,5-8,11,13-14H2,1H3,(H,28,33)/t23-/m0/s1.
What are the key properties of N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).