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

C33H39F2N9O4S — CID 139421572

About N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-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-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421572) has the molecular formula C33H39F2N9O4S and a molecular weight of 695.80 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 139421572
• Molecular Formula: C33H39F2N9O4S
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.28
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCN(CC=O)CC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
• InChI: InChI=1S/C33H39F2N9O4S/c1-22(2)49-24-4-5-28(48-33(34)35)25(18-24)30-27(38-32(47)26-19-37-44-9-3-8-36-31(26)44)20-43(39-30)21-29(46)42-10-6-23(7-11-42)41-14-12-40(13-15-41)16-17-45/h3-5,8-9,17-20,22-23,33H,6-7,10-16,21H2,1-2H3,(H,38,47)
• InChIKey: TYXIHLAUAWGEAG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 130.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-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-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421572) is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-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-[4-(2-oxoethyl)piperazin-1-yl]piperidin-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-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCN(CC=O)CC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.

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

The InChIKey is TYXIHLAUAWGEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N9O4S/c1-22(2)49-24-4-5-28(48-33(34)35)25(18-24)30-27(38-32(47)26-19-37-44-9-3-8-36-31(26)44)20-43(39-30)21-29(46)42-10-6-23(7-11-42)41-14-12-40(13-15-41)16-17-45/h3-5,8-9,17-20,22-23,33H,6-7,10-16,21H2,1-2H3,(H,38,47).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-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-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 695.80 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 12 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-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).