6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid

C18H18F3N3O3S — CID 18761333

IUPAC6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC(S)CC2COCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C18H18F3N3O3S/c1-9-2-16(17(25)26)23-18(22-9)24-6-12(28)4-11(24)8-27-7-10-3-14(20)15(21)5-13(10)19/h2-3,5,11-12,28H,4,6-8H2,1H3,(H,25,26)
InChIKeyBNDSAUJQUBQEMB-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.99
Rot. Bonds6

About 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid

6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 18761333) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID18761333
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC(S)CC2COCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C18H18F3N3O3S/c1-9-2-16(17(25)26)23-18(22-9)24-6-12(28)4-11(24)8-27-7-10-3-14(20)15(21)5-13(10)19/h2-3,5,11-12,28H,4,6-8H2,1H3,(H,25,26)
InChIKeyBNDSAUJQUBQEMB-UHFFFAOYSA-N
XLogP2.99
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (CID 18761333) is 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CC(S)CC2COCc2cc(F)c(F)cc2F)n1.
What is the InChIKey of 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is BNDSAUJQUBQEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-9-2-16(17(25)26)23-18(22-9)24-6-12(28)4-11(24)8-27-7-10-3-14(20)15(21)5-13(10)19/h2-3,5,11-12,28H,4,6-8H2,1H3,(H,25,26).
What are the key properties of 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 413.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 18761333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).