2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

C28H30FN3O3S — CID 59823676

IUPAC2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cn(Cc2ccccc2F)nc1CN(Cc1ccc(SC(C)(C)C(=O)O)cc1)Cc1ccco1
InChIInChI=1S/C28H30FN3O3S/c1-20-15-32(17-22-7-4-5-9-25(22)29)30-26(20)19-31(18-23-8-6-14-35-23)16-21-10-12-24(13-11-21)36-28(2,3)27(33)34/h4-15H,16-19H2,1-3H3,(H,33,34)
InChIKeyHQTURQJPEROFPC-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.13
Rot. Bonds11

About 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59823676) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59823676
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cn(Cc2ccccc2F)nc1CN(Cc1ccc(SC(C)(C)C(=O)O)cc1)Cc1ccco1
InChIInChI=1S/C28H30FN3O3S/c1-20-15-32(17-22-7-4-5-9-25(22)29)30-26(20)19-31(18-23-8-6-14-35-23)16-21-10-12-24(13-11-21)36-28(2,3)27(33)34/h4-15H,16-19H2,1-3H3,(H,33,34)
InChIKeyHQTURQJPEROFPC-UHFFFAOYSA-N
XLogP6.13
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59823676) is 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is Cc1cn(Cc2ccccc2F)nc1CN(Cc1ccc(SC(C)(C)C(=O)O)cc1)Cc1ccco1.
What is the InChIKey of 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is HQTURQJPEROFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-20-15-32(17-22-7-4-5-9-25(22)29)30-26(20)19-31(18-23-8-6-14-35-23)16-21-10-12-24(13-11-21)36-28(2,3)27(33)34/h4-15H,16-19H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 507.63 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59823676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).