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

C34H41F2N9O5S — CID 129178018

IUPACmethyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(SC(C)C)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C34H41F2N9O5S/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/h4-6,9-10,17-18,20,22-23,33H,7-8,11-16,19,21H2,1-3H3,(H,39,47)
InChIKeyRIBMGJNMBRXBNT-UHFFFAOYSA-N
MW725.82 g/mol
LogP4.57
Rot. Bonds11

About methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[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-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 129178018) has the molecular formula C34H41F2N9O5S and a molecular weight of 725.82 g/mol. Its IUPAC name is methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID129178018
Molecular FormulaC34H41F2N9O5S
Molecular Weight725.82 g/mol
Exact Mass725.29
IUPAC Namemethyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(SC(C)C)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C34H41F2N9O5S/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/h4-6,9-10,17-18,20,22-23,33H,7-8,11-16,19,21H2,1-3H3,(H,39,47)
InChIKeyRIBMGJNMBRXBNT-UHFFFAOYSA-N
XLogP4.57
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[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-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 129178018) is methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[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-(pyrazolo[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-(pyrazolo[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)c4cnn5cccnc45)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-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is RIBMGJNMBRXBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N9O5S/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/h4-6,9-10,17-18,20,22-23,33H,7-8,11-16,19,21H2,1-3H3,(H,39,47).
What are the key properties of methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(pyrazolo[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-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 725.82 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 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-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129178018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).