5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide

C99H95F7N24O5S2 — CID 163702235

About 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide

5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide (PubChem CID 163702235) has the molecular formula C99H95F7N24O5S2 and a molecular weight of 1900.14 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 163702235
• Molecular Formula: C99H95F7N24O5S2
• Molecular Weight: 1900.14 g/mol
• Exact Mass: 1898.74
• IUPAC Name: 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1cc(Cc2ccc3ccccc3c2)n2ncnc2n1.Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1.Cc1cc(Nc2ccc(F)c(C)c2)n2ncnc2n1.Cc1ccc(Nc2cc(C)nc3ncnn23)cc1.O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cccc2F)nc1.[2H]SC.[2H]SC
• InChI: InChI=1S/C21H21F3N2O3.C20H15F2N3O2.C17H14N4.2C13H12FN5.C13H13N5.2CH4S/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18;21-15-2-1-3-16(22)18(15)19-23-9-13(10-24-19)25-17-7-6-12(11-4-5-11)8-14(17)20(26)27;1-12-8-16(21-17(20-12)18-11-19-21)10-13-6-7-14-4-2-3-5-15(14)9-13;1-8-5-10(3-4-11(8)14)18-12-6-9(2)17-13-15-7-16-19(12)13;1-8-3-4-10(6-11(8)14)18-12-5-9(2)17-13-15-7-16-19(12)13;1-9-3-5-11(6-4-9)17-12-7-10(2)16-13-14-8-15-18(12)13;2*1-2/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27);1-3,6-11,25H,4-5H2,(H,26,27);2-9,11H,10H2,1H3;2*3-7,18H,1-2H3;3-8,17H,1-2H3;2*2H,1H3/t18-;;;;;;;/m1......./s1/i/hD2
• InChIKey: KCACUNLIWNGYJB-LXLJYNLHSA-N
• XLogP: 20.64
• TPSA: 350.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1900.14
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide (CID 163702235) is 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide is Cc1cc(Cc2ccc3ccccc3c2)n2ncnc2n1.Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1.Cc1cc(Nc2ccc(F)c(C)c2)n2ncnc2n1.Cc1ccc(Nc2cc(C)nc3ncnn23)cc1.O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cccc2F)nc1.[2H]SC.[2H]SC.

What is the InChIKey of 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide?

The InChIKey is KCACUNLIWNGYJB-LXLJYNLHSA-N. The full InChI is InChI=1S/C21H21F3N2O3.C20H15F2N3O2.C17H14N4.2C13H12FN5.C13H13N5.2CH4S/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18;21-15-2-1-3-16(22)18(15)19-23-9-13(10-24-19)25-17-7-6-12(11-4-5-11)8-14(17)20(26)27;1-12-8-16(21-17(20-12)18-11-19-21)10-13-6-7-14-4-2-3-5-15(14)9-13;1-8-5-10(3-4-11(8)14)18-12-6-9(2)17-13-15-7-16-19(12)13;1-8-3-4-10(6-11(8)14)18-12-5-9(2)17-13-15-7-16-19(12)13;1-9-3-5-11(6-4-9)17-12-7-10(2)16-13-14-8-15-18(12)13;2*1-2/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27);1-3,6-11,25H,4-5H2,(H,26,27);2-9,11H,10H2,1H3;2*3-7,18H,1-2H3;3-8,17H,1-2H3;2*2H,1H3/t18-;;;;;;;/m1......./s1/i/hD2.

What are the key properties of 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide?

5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 1900.14 g/mol, XLogP of 20.64, 19 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid;deuteriosulfanylmethane;N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluoro-3-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-7-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 163702235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).