N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H36F2N8O3S2 — CID 129177963

IUPACN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCN(C4CCSCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C31H36F2N8O3S2/c1-20(2)46-22-4-5-26(44-31(32)33)23(16-22)28-25(36-30(43)24-17-35-41-9-3-8-34-29(24)41)18-40(37-28)19-27(42)39-12-10-38(11-13-39)21-6-14-45-15-7-21/h3-5,8-9,16-18,20-21,31H,6-7,10-15,19H2,1-2H3,(H,36,43)
InChIKeyPPLRTFVLNQUDES-UHFFFAOYSA-N
MW670.81 g/mol
LogP4.99
Rot. Bonds10

About N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129177963) has the molecular formula C31H36F2N8O3S2 and a molecular weight of 670.81 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129177963
Molecular FormulaC31H36F2N8O3S2
Molecular Weight670.81 g/mol
Exact Mass670.23
IUPAC NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCN(C4CCSCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C31H36F2N8O3S2/c1-20(2)46-22-4-5-26(44-31(32)33)23(16-22)28-25(36-30(43)24-17-35-41-9-3-8-34-29(24)41)18-40(37-28)19-27(42)39-12-10-38(11-13-39)21-6-14-45-15-7-21/h3-5,8-9,16-18,20-21,31H,6-7,10-15,19H2,1-2H3,(H,36,43)
InChIKeyPPLRTFVLNQUDES-UHFFFAOYSA-N
XLogP4.99
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-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-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129177963) is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCN(C4CCSCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PPLRTFVLNQUDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O3S2/c1-20(2)46-22-4-5-26(44-31(32)33)23(16-22)28-25(36-30(43)24-17-35-41-9-3-8-34-29(24)41)18-40(37-28)19-27(42)39-12-10-38(11-13-39)21-6-14-45-15-7-21/h3-5,8-9,16-18,20-21,31H,6-7,10-15,19H2,1-2H3,(H,36,43).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 670.81 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129177963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).