methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C35H45F2N7O6S — CID 129178268

IUPACmethyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESC=C/C(C(=O)Nc1cn(CC(=O)N2CCC(CN3CCN(C(=O)OC)CC3)CC2)nc1-c1cc(SC2COC2)ccc1OC(F)F)=C(C)/N=C/C
InChIInChI=1S/C35H45F2N7O6S/c1-5-27(23(3)38-6-2)33(46)39-29-19-44(40-32(29)28-17-25(51-26-21-49-22-26)7-8-30(28)50-34(36)37)20-31(45)42-11-9-24(10-12-42)18-41-13-15-43(16-14-41)35(47)48-4/h5-8,17,19,24,26,34H,1,9-16,18,20-22H2,2-4H3,(H,39,46)/b27-23-,38-6+
InChIKeyHMMYVKHVZQPNCC-XVOQXSMVSA-N
MW729.85 g/mol
LogP4.75
Rot. Bonds13

About methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 129178268) has the molecular formula C35H45F2N7O6S and a molecular weight of 729.85 g/mol. Its IUPAC name is methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID129178268
Molecular FormulaC35H45F2N7O6S
Molecular Weight729.85 g/mol
Exact Mass729.31
IUPAC Namemethyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESC=C/C(C(=O)Nc1cn(CC(=O)N2CCC(CN3CCN(C(=O)OC)CC3)CC2)nc1-c1cc(SC2COC2)ccc1OC(F)F)=C(C)/N=C/C
InChIInChI=1S/C35H45F2N7O6S/c1-5-27(23(3)38-6-2)33(46)39-29-19-44(40-32(29)28-17-25(51-26-21-49-22-26)7-8-30(28)50-34(36)37)20-31(45)42-11-9-24(10-12-42)18-41-13-15-43(16-14-41)35(47)48-4/h5-8,17,19,24,26,34H,1,9-16,18,20-22H2,2-4H3,(H,39,46)/b27-23-,38-6+
InChIKeyHMMYVKHVZQPNCC-XVOQXSMVSA-N
XLogP4.75
TPSA130.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]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-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 129178268) is methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]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-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is C=C/C(C(=O)Nc1cn(CC(=O)N2CCC(CN3CCN(C(=O)OC)CC3)CC2)nc1-c1cc(SC2COC2)ccc1OC(F)F)=C(C)/N=C/C.
What is the InChIKey of methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is HMMYVKHVZQPNCC-XVOQXSMVSA-N. The full InChI is InChI=1S/C35H45F2N7O6S/c1-5-27(23(3)38-6-2)33(46)39-29-19-44(40-32(29)28-17-25(51-26-21-49-22-26)7-8-30(28)50-34(36)37)20-31(45)42-11-9-24(10-12-42)18-41-13-15-43(16-14-41)35(47)48-4/h5-8,17,19,24,26,34H,1,9-16,18,20-22H2,2-4H3,(H,39,46)/b27-23-,38-6+.
What are the key properties of methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 729.85 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129178268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).