methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

C26H31FN8O6S — CID 59460807

IUPACmethyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
SMILESCOC(=O)N1CCN(C2CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)CC2)S1(=O)=O
InChIInChI=1S/C26H31FN8O6S/c1-16-11-18(5-8-20(16)27)14-28-23(36)21-12-22(35-25(32-21)30-15-31-35)24(37)29-13-17-3-6-19(7-4-17)33-9-10-34(26(38)41-2)42(33,39)40/h5,8,11-12,15,17,19H,3-4,6-7,9-10,13-14H2,1-2H3,(H,28,36)(H,29,37)
InChIKeyRQNNMEMCEKLESZ-UHFFFAOYSA-N
MW602.65 g/mol
LogP1.42
Rot. Bonds7

About methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (PubChem CID 59460807) has the molecular formula C26H31FN8O6S and a molecular weight of 602.65 g/mol. Its IUPAC name is methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
PubChem CID59460807
Molecular FormulaC26H31FN8O6S
Molecular Weight602.65 g/mol
Exact Mass602.21
IUPAC Namemethyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
SMILESCOC(=O)N1CCN(C2CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)CC2)S1(=O)=O
InChIInChI=1S/C26H31FN8O6S/c1-16-11-18(5-8-20(16)27)14-28-23(36)21-12-22(35-25(32-21)30-15-31-35)24(37)29-13-17-3-6-19(7-4-17)33-9-10-34(26(38)41-2)42(33,39)40/h5,8,11-12,15,17,19H,3-4,6-7,9-10,13-14H2,1-2H3,(H,28,36)(H,29,37)
InChIKeyRQNNMEMCEKLESZ-UHFFFAOYSA-N
XLogP1.42
TPSA168.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The IUPAC name of methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (CID 59460807) is methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is COC(=O)N1CCN(C2CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)CC2)S1(=O)=O.
What is the InChIKey of methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The InChIKey is RQNNMEMCEKLESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O6S/c1-16-11-18(5-8-20(16)27)14-28-23(36)21-12-22(35-25(32-21)30-15-31-35)24(37)29-13-17-3-6-19(7-4-17)33-9-10-34(26(38)41-2)42(33,39)40/h5,8,11-12,15,17,19H,3-4,6-7,9-10,13-14H2,1-2H3,(H,28,36)(H,29,37).
What are the key properties of methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate has a molecular weight of 602.65 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is sourced from PubChem (CID 59460807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).