2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid

C34H29F4N5O4S — CID 23395723

IUPAC2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid
SMILESCn1cc(Cc2cn(CC(=O)N(CC(=O)O)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C34H29F4N5O4S/c1-41-16-24(15-39-41)14-27-18-43(33(40-32(27)47)48-21-23-4-12-29(35)13-5-23)19-30(44)42(20-31(45)46)17-22-2-6-25(7-3-22)26-8-10-28(11-9-26)34(36,37)38/h2-13,15-16,18H,14,17,19-21H2,1H3,(H,45,46)
InChIKeySBMHFUHIBLNLAR-UHFFFAOYSA-N
MW679.70 g/mol
LogP5.80
Rot. Bonds12

About 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid

2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid (PubChem CID 23395723) has the molecular formula C34H29F4N5O4S and a molecular weight of 679.70 g/mol. Its IUPAC name is 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid
PubChem CID23395723
Molecular FormulaC34H29F4N5O4S
Molecular Weight679.70 g/mol
Exact Mass679.19
IUPAC Name2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid
SMILESCn1cc(Cc2cn(CC(=O)N(CC(=O)O)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C34H29F4N5O4S/c1-41-16-24(15-39-41)14-27-18-43(33(40-32(27)47)48-21-23-4-12-29(35)13-5-23)19-30(44)42(20-31(45)46)17-22-2-6-25(7-3-22)26-8-10-28(11-9-26)34(36,37)38/h2-13,15-16,18H,14,17,19-21H2,1H3,(H,45,46)
InChIKeySBMHFUHIBLNLAR-UHFFFAOYSA-N
XLogP5.80
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid (CID 23395723) is 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid is Cn1cc(Cc2cn(CC(=O)N(CC(=O)O)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid?
The InChIKey is SBMHFUHIBLNLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F4N5O4S/c1-41-16-24(15-39-41)14-27-18-43(33(40-32(27)47)48-21-23-4-12-29(35)13-5-23)19-30(44)42(20-31(45)46)17-22-2-6-25(7-3-22)26-8-10-28(11-9-26)34(36,37)38/h2-13,15-16,18H,14,17,19-21H2,1H3,(H,45,46).
What are the key properties of 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid?
2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid has a molecular weight of 679.70 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 23395723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).