N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H36FN9O3S — CID 139421597

About N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421597) has the molecular formula C31H36FN9O3S and a molecular weight of 633.75 g/mol. Its IUPAC name is N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 139421597
• Molecular Formula: C31H36FN9O3S
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.26
• IUPAC Name: N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSc1ccc(F)c(-c2nn(CC(=O)N3CCN(CC4CCN(CC=O)CC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
• InChI: InChI=1S/C31H36FN9O3S/c1-45-23-3-4-26(32)24(17-23)29-27(35-31(44)25-18-34-41-8-2-7-33-30(25)41)20-40(36-29)21-28(43)39-13-11-38(12-14-39)19-22-5-9-37(10-6-22)15-16-42/h2-4,7-8,16-18,20,22H,5-6,9-15,19,21H2,1H3,(H,35,44)
• InChIKey: LUSZIYQJALDHSC-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 120.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421597) is N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(F)c(-c2nn(CC(=O)N3CCN(CC4CCN(CC=O)CC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.

What is the InChIKey of N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LUSZIYQJALDHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN9O3S/c1-45-23-3-4-26(32)24(17-23)29-27(35-31(44)25-18-34-41-8-2-7-33-30(25)41)20-40(36-29)21-28(43)39-13-11-38(12-14-39)19-22-5-9-37(10-6-22)15-16-42/h2-4,7-8,16-18,20,22H,5-6,9-15,19,21H2,1H3,(H,35,44).

What are the key properties of N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 633.75 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-fluoro-5-methylsulfanylphenyl)-1-[2-oxo-2-[4-[[1-(2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).