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

C34H28F4N5NaO4S — CID 160775986

IUPACsodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate
SMILESCn1cc(Cc2cn(CC(=O)N(CC(=O)[O-])Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.[Na+]
InChIInChI=1S/C34H29F4N5O4S.Na/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);/q;+1/p-1
InChIKeyRZYIQMQEQNWWCU-UHFFFAOYSA-M
MW701.68 g/mol
LogP1.47
Rot. Bonds12

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

sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate (PubChem CID 160775986) has the molecular formula C34H28F4N5NaO4S and a molecular weight of 701.68 g/mol. Its IUPAC name is sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate
PubChem CID160775986
Molecular FormulaC34H28F4N5NaO4S
Molecular Weight701.68 g/mol
Exact Mass701.17
IUPAC Namesodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate
SMILESCn1cc(Cc2cn(CC(=O)N(CC(=O)[O-])Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.[Na+]
InChIInChI=1S/C34H29F4N5O4S.Na/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);/q;+1/p-1
InChIKeyRZYIQMQEQNWWCU-UHFFFAOYSA-M
XLogP1.47
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.68
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
CID 23395773
N-(2-aminoethyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395766
2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one
CID 70137445
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395801
N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride
CID 69037286
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride
CID 69088129
N-[2-(diethylamino)ethyl]-N-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395771
ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate
CID 87666389
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 18768386
2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 162548880
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 44535986

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate?
The IUPAC name of sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate (CID 160775986) is sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate.
What is the SMILES notation for sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate?
The canonical SMILES for sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate is Cn1cc(Cc2cn(CC(=O)N(CC(=O)[O-])Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.[Na+].
What is the InChIKey of sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate?
The InChIKey is RZYIQMQEQNWWCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H29F4N5O4S.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate?
sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate has a molecular weight of 701.68 g/mol, XLogP of 1.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 160775986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).