methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C34H43F2N9O5S — CID 139421420

About methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 139421420) has the molecular formula C34H43F2N9O5S and a molecular weight of 727.84 g/mol. Its IUPAC name is methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 139421420
• Molecular Formula: C34H43F2N9O5S
• Molecular Weight: 727.84 g/mol
• Exact Mass: 727.31
• IUPAC Name: methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)C4=C5N=CC=CN5NC4)c(-c4cc(SC(C)C)ccc4OC(F)F)n3)CC2)CC1
• InChI: InChI=1S/C34H43F2N9O5S/c1-22(2)51-24-5-6-28(50-33(35)36)25(17-24)30-27(39-32(47)26-18-38-45-10-4-9-37-31(26)45)20-44(40-30)21-29(46)42-11-7-23(8-12-42)19-41-13-15-43(16-14-41)34(48)49-3/h4-6,9-10,17,20,22-23,33,38H,7-8,11-16,18-19,21H2,1-3H3,(H,39,47)
• InChIKey: IQODGHUFYALNCL-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.84
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 139421420) is methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)C4=C5N=CC=CN5NC4)c(-c4cc(SC(C)C)ccc4OC(F)F)n3)CC2)CC1.

What is the InChIKey of methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is IQODGHUFYALNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2N9O5S/c1-22(2)51-24-5-6-28(50-33(35)36)25(17-24)30-27(39-32(47)26-18-38-45-10-4-9-37-31(26)45)20-44(40-30)21-29(46)42-11-7-23(8-12-42)19-41-13-15-43(16-14-41)34(48)49-3/h4-6,9-10,17,20,22-23,33,38H,7-8,11-16,18-19,21H2,1-3H3,(H,39,47).

What are the key properties of methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 727.84 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139421420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).