methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate

C27H32FN7O4 — CID 90139600

IUPACmethyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1C(C)Cc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)nnc1N
InChIInChI=1S/C27H32FN7O4/c1-15(19-12-17(28)8-9-18(19)25(36)38-7)10-16-11-20(31-32-24(16)30)23-21(33-35(6)22(23)13-29)14-34(5)26(37)39-27(2,3)4/h8-9,11-12,15H,10,14H2,1-7H3,(H2,30,32)
InChIKeyKUKGRLNETQXHIB-UHFFFAOYSA-N
MW537.60 g/mol
LogP3.97
Rot. Bonds7

About methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate

methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate (PubChem CID 90139600) has the molecular formula C27H32FN7O4 and a molecular weight of 537.60 g/mol. Its IUPAC name is methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate
PubChem CID90139600
Molecular FormulaC27H32FN7O4
Molecular Weight537.60 g/mol
Exact Mass537.25
IUPAC Namemethyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1C(C)Cc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)nnc1N
InChIInChI=1S/C27H32FN7O4/c1-15(19-12-17(28)8-9-18(19)25(36)38-7)10-16-11-20(31-32-24(16)30)23-21(33-35(6)22(23)13-29)14-34(5)26(37)39-27(2,3)4/h8-9,11-12,15H,10,14H2,1-7H3,(H2,30,32)
InChIKeyKUKGRLNETQXHIB-UHFFFAOYSA-N
XLogP3.97
TPSA149.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate (CID 90139600) is methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1C(C)Cc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)nnc1N.
What is the InChIKey of methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate?
The InChIKey is KUKGRLNETQXHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O4/c1-15(19-12-17(28)8-9-18(19)25(36)38-7)10-16-11-20(31-32-24(16)30)23-21(33-35(6)22(23)13-29)14-34(5)26(37)39-27(2,3)4/h8-9,11-12,15H,10,14H2,1-7H3,(H2,30,32).
What are the key properties of methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate?
methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate has a molecular weight of 537.60 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-amino-6-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]pyridazin-4-yl]propan-2-yl]-4-fluorobenzoate is sourced from PubChem (CID 90139600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).