7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride

C48H58ClF2N15O8S — CID 159151479

IUPAC7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride
SMILESCOC(=O)N1CCN(C2CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)CC2)S1(=O)=O.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(N)CC3)n3ncnc3n2)ccc1F.Cl
InChIInChI=1S/C26H31FN8O6S.C22H26FN7O2.ClH/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;1-13-8-15(4-7-17(13)23)11-25-20(31)18-9-19(30-22(29-18)27-12-28-30)21(32)26-10-14-2-5-16(24)6-3-14;/h5,8,11-12,15,17,19H,3-4,6-7,9-10,13-14H2,1-2H3,(H,28,36)(H,29,37);4,7-9,12,14,16H,2-3,5-6,10-11,24H2,1H3,(H,25,31)(H,26,32);1H
InChIKeyCAQGSSBOJPYQHM-UHFFFAOYSA-N
MW1078.60 g/mol
LogP3.59
Rot. Bonds13

About 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride

7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride (PubChem CID 159151479) has the molecular formula C48H58ClF2N15O8S and a molecular weight of 1078.60 g/mol. Its IUPAC name is 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride.

Molecular Properties

Compound Name7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride
PubChem CID159151479
Molecular FormulaC48H58ClF2N15O8S
Molecular Weight1078.60 g/mol
Exact Mass1077.40
IUPAC Name7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride
SMILESCOC(=O)N1CCN(C2CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)CC2)S1(=O)=O.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(N)CC3)n3ncnc3n2)ccc1F.Cl
InChIInChI=1S/C26H31FN8O6S.C22H26FN7O2.ClH/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;1-13-8-15(4-7-17(13)23)11-25-20(31)18-9-19(30-22(29-18)27-12-28-30)21(32)26-10-14-2-5-16(24)6-3-14;/h5,8,11-12,15,17,19H,3-4,6-7,9-10,13-14H2,1-2H3,(H,28,36)(H,29,37);4,7-9,12,14,16H,2-3,5-6,10-11,24H2,1H3,(H,25,31)(H,26,32);1H
InChIKeyCAQGSSBOJPYQHM-UHFFFAOYSA-N
XLogP3.59
TPSA295.50 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.60
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride with MolForge

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Related Compounds

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460599
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460609
Tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 59460679
7-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460717
7-N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460782
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(piperidin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460792
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
5-N-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-7-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461078
7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461119
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461136
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461204
7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461210

Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride?
The IUPAC name of 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride (CID 159151479) is 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride.
What is the SMILES notation for 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride?
The canonical SMILES for 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride is COC(=O)N1CCN(C2CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(C)c4)nc4ncnn34)CC2)S1(=O)=O.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(N)CC3)n3ncnc3n2)ccc1F.Cl.
What is the InChIKey of 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride?
The InChIKey is CAQGSSBOJPYQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O6S.C22H26FN7O2.ClH/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;1-13-8-15(4-7-17(13)23)11-25-20(31)18-9-19(30-22(29-18)27-12-28-30)21(32)26-10-14-2-5-16(24)6-3-14;/h5,8,11-12,15,17,19H,3-4,6-7,9-10,13-14H2,1-2H3,(H,28,36)(H,29,37);4,7-9,12,14,16H,2-3,5-6,10-11,24H2,1H3,(H,25,31)(H,26,32);1H.
What are the key properties of 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride?
7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride has a molecular weight of 1078.60 g/mol, XLogP of 3.59, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;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;hydrochloride is sourced from PubChem (CID 159151479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).