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

C29H32F2N8O3S2 — CID 129178224

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCN(C4CCSCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C29H32F2N8O3S2/c1-43-20-3-4-24(42-29(30)31)21(15-20)26-23(34-28(41)22-16-33-39-8-2-7-32-27(22)39)17-38(35-26)18-25(40)37-11-9-36(10-12-37)19-5-13-44-14-6-19/h2-4,7-8,15-17,19,29H,5-6,9-14,18H2,1H3,(H,34,41)
InChIKeyFHJUWEIEASQFFE-UHFFFAOYSA-N
MW642.76 g/mol
LogP4.21
Rot. Bonds9

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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-methylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178224) has the molecular formula C29H32F2N8O3S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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-methylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129178224
Molecular FormulaC29H32F2N8O3S2
Molecular Weight642.76 g/mol
Exact Mass642.20
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCN(C4CCSCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C29H32F2N8O3S2/c1-43-20-3-4-24(42-29(30)31)21(15-20)26-23(34-28(41)22-16-33-39-8-2-7-32-27(22)39)17-38(35-26)18-25(40)37-11-9-36(10-12-37)19-5-13-44-14-6-19/h2-4,7-8,15-17,19,29H,5-6,9-14,18H2,1H3,(H,34,41)
InChIKeyFHJUWEIEASQFFE-UHFFFAOYSA-N
XLogP4.21
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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-methylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178224) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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-methylsulfanylphenyl]-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-methylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCN(C4CCSCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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 FHJUWEIEASQFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O3S2/c1-43-20-3-4-24(42-29(30)31)21(15-20)26-23(34-28(41)22-16-33-39-8-2-7-32-27(22)39)17-38(35-26)18-25(40)37-11-9-36(10-12-37)19-5-13-44-14-6-19/h2-4,7-8,15-17,19,29H,5-6,9-14,18H2,1H3,(H,34,41).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-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-methylsulfanylphenyl]-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 642.76 g/mol, XLogP of 4.21, 9 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-methylsulfanylphenyl]-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 129178224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).