tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane

C77H86BBrF6N24O6S3 — CID 157187513

About tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane

tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane (PubChem CID 157187513) has the molecular formula C77H86BBrF6N24O6S3 and a molecular weight of 1744.60 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane
• PubChem CID: 157187513
• Molecular Formula: C77H86BBrF6N24O6S3
• Molecular Weight: 1744.60 g/mol
• Exact Mass: 1742.55
• IUPAC Name: tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)s2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C.Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1-c1nnnn1-c1cccc(F)c1F
• InChI: InChI=1S/C25H26F2N8O2S.C20H18F2N8S.C18H19BF2N6O2.C13H19BrN2O2S.CH4/c1-25(2,3)37-24(36)34-9-7-14(8-10-34)23-30-13-19(38-23)15-11-16(21(28)29-12-15)22-31-32-33-35(22)18-6-4-5-17(26)20(18)27;21-14-2-1-3-15(17(14)22)30-19(27-28-29-30)13-8-12(9-25-18(13)23)16-10-26-20(31-16)11-4-6-24-7-5-11;1-17(2)18(3,4)29-19(28-17)10-8-11(15(22)23-9-10)16-24-25-26-27(16)13-7-5-6-12(20)14(13)21;1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11;/h4-6,11-14H,7-10H2,1-3H3,(H2,28,29);1-3,8-11,24H,4-7H2,(H2,23,25);5-9H,1-4H3,(H2,22,23);8-9H,4-7H2,1-3H3;1H4
• InChIKey: APHHWAUMCVWMKZ-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 375.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.60
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?

The IUPAC name of tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane (CID 157187513) is tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane.

What is the SMILES notation for tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?

The canonical SMILES for tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane is C.CC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)s2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C.Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1-c1nnnn1-c1cccc(F)c1F.

What is the InChIKey of tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?

The InChIKey is APHHWAUMCVWMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O2S.C20H18F2N8S.C18H19BF2N6O2.C13H19BrN2O2S.CH4/c1-25(2,3)37-24(36)34-9-7-14(8-10-34)23-30-13-19(38-23)15-11-16(21(28)29-12-15)22-31-32-33-35(22)18-6-4-5-17(26)20(18)27;21-14-2-1-3-15(17(14)22)30-19(27-28-29-30)13-8-12(9-25-18(13)23)16-10-26-20(31-16)11-4-6-24-7-5-11;1-17(2)18(3,4)29-19(28-17)10-8-11(15(22)23-9-10)16-24-25-26-27(16)13-7-5-6-12(20)14(13)21;1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11;/h4-6,11-14H,7-10H2,1-3H3,(H2,28,29);1-3,8-11,24H,4-7H2,(H2,23,25);5-9H,1-4H3,(H2,22,23);8-9H,4-7H2,1-3H3;1H4.

What are the key properties of tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane?

tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane has a molecular weight of 1744.60 g/mol, XLogP of 14.54, 12 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;methane is sourced from PubChem (CID 157187513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).