Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane

C₆₄H₈₄BrCl₂N₁₅O₆ — CID 158030681

About Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane

Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane (PubChem CID 158030681) has the molecular formula C₆₄H₈₄BrCl₂N₁₅O₆ and a molecular weight of 1310.28 g/mol. Its IUPAC name is tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane.

Molecular Properties

• Compound Name: Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane
• PubChem CID: 158030681
• Molecular Formula: C₆₄H₈₄BrCl₂N₁₅O₆
• Molecular Weight: 1310.28 g/mol
• Exact Mass: 1307.53
• IUPAC Name: tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(Br)cccn4n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.OCC1(c2ccc(Cl)cc2)CCCCC1
• InChI: InChI=1S/C31H39ClN8O3.C19H24BrN7O2.C13H17ClO.CH4/c1-30(2,3)43-29(42)38-15-10-25(11-16-38)40-20-24(19-33-40)34-28-35-27-26(5-4-14-39(27)36-28)37-17-12-31(21-41,13-18-37)22-6-8-23(32)9-7-22;1-19(2,3)29-18(28)25-9-6-14(7-10-25)27-12-13(11-21-27)22-17-23-16-15(20)5-4-8-26(16)24-17;14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13;/h4-9,14,19-20,25,41H,10-13,15-18,21H2,1-3H3,(H,34,36);4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H,22,24);4-7,15H,1-3,8-10H2;1H4
• InChIKey: FHDLCQDXIQJEIL-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 222.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.28
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane?

The IUPAC name of Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane (CID 158030681) is tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane.

What is the SMILES notation for Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane?

The canonical SMILES for Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane is C.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(Br)cccn4n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.OCC1(c2ccc(Cl)cc2)CCCCC1.

What is the InChIKey of Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane?

The InChIKey is FHDLCQDXIQJEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN8O3.C19H24BrN7O2.C13H17ClO.CH4/c1-30(2,3)43-29(42)38-15-10-25(11-16-38)40-20-24(19-33-40)34-28-35-27-26(5-4-14-39(27)36-28)37-17-12-31(21-41,13-18-37)22-6-8-23(32)9-7-22;1-19(2,3)29-18(28)25-9-6-14(7-10-25)27-12-13(11-21-27)22-17-23-16-15(20)5-4-8-26(16)24-17;14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13;/h4-9,14,19-20,25,41H,10-13,15-18,21H2,1-3H3,(H,34,36);4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H,22,24);4-7,15H,1-3,8-10H2;1H4.

What are the key properties of Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane?

Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane has a molecular weight of 1310.28 g/mol, XLogP of 13.60, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;[1-(4-chlorophenyl)cyclohexyl]methanol;methane is sourced from PubChem (CID 158030681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158030681 — identifiers, structure, computed properties (public domain)

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