tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate

C32H38FN3O3S — CID 59823689

IUPACtert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate
SMILESCc1cn(Cc2ccccc2F)nc1CN(Cc1ccc(SC(C)(C)C(=O)OC(C)(C)C)cc1)Cc1ccco1
InChIInChI=1S/C32H38FN3O3S/c1-23-18-36(20-25-10-7-8-12-28(25)33)34-29(23)22-35(21-26-11-9-17-38-26)19-24-13-15-27(16-14-24)40-32(5,6)30(37)39-31(2,3)4/h7-18H,19-22H2,1-6H3
InChIKeyPFYVUXLPZOFQHB-UHFFFAOYSA-N
MW563.74 g/mol
LogP7.39
Rot. Bonds11

About tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate

tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate (PubChem CID 59823689) has the molecular formula C32H38FN3O3S and a molecular weight of 563.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate
PubChem CID59823689
Molecular FormulaC32H38FN3O3S
Molecular Weight563.74 g/mol
Exact Mass563.26
IUPAC Nametert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate
SMILESCc1cn(Cc2ccccc2F)nc1CN(Cc1ccc(SC(C)(C)C(=O)OC(C)(C)C)cc1)Cc1ccco1
InChIInChI=1S/C32H38FN3O3S/c1-23-18-36(20-25-10-7-8-12-28(25)33)34-29(23)22-35(21-26-11-9-17-38-26)19-24-13-15-27(16-14-24)40-32(5,6)30(37)39-31(2,3)4/h7-18H,19-22H2,1-6H3
InChIKeyPFYVUXLPZOFQHB-UHFFFAOYSA-N
XLogP7.39
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate (CID 59823689) is tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate is Cc1cn(Cc2ccccc2F)nc1CN(Cc1ccc(SC(C)(C)C(=O)OC(C)(C)C)cc1)Cc1ccco1.
What is the InChIKey of tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate?
The InChIKey is PFYVUXLPZOFQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O3S/c1-23-18-36(20-25-10-7-8-12-28(25)33)34-29(23)22-35(21-26-11-9-17-38-26)19-24-13-15-27(16-14-24)40-32(5,6)30(37)39-31(2,3)4/h7-18H,19-22H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate?
tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 563.74 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 59823689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).