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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol

C57H70Cl2N16O4 — CID 158383678

About 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol

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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol (PubChem CID 158383678) has the molecular formula C57H70Cl2N16O4 and a molecular weight of 1114.20 g/mol. Its IUPAC name is 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol
• PubChem CID: 158383678
• Molecular Formula: C57H70Cl2N16O4
• Molecular Weight: 1114.20 g/mol
• Exact Mass: 1112.51
• IUPAC Name: 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.OCC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Nc4cnn(C5CCNCC5)c4)nc23)CC1
• InChI: InChI=1S/C31H39ClN8O3.C26H31ClN8O/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;27-20-5-3-19(4-6-20)26(18-36)9-14-33(15-10-26)23-2-1-13-34-24(23)31-25(32-34)30-21-16-29-35(17-21)22-7-11-28-12-8-22/h4-9,14,19-20,25,41H,10-13,15-18,21H2,1-3H3,(H,34,36);1-6,13,16-17,22,28,36H,7-12,14-15,18H2,(H,30,32)
• InChIKey: GWCKUIDBJBXDGM-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 208.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.20
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol?

The IUPAC name of 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol (CID 158383678) is 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol.

What is the SMILES notation for 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol?

The canonical SMILES for 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.OCC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Nc4cnn(C5CCNCC5)c4)nc23)CC1.

What is the InChIKey of 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol?

The InChIKey is GWCKUIDBJBXDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN8O3.C26H31ClN8O/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;27-20-5-3-19(4-6-20)26(18-36)9-14-33(15-10-26)23-2-1-13-34-24(23)31-25(32-34)30-21-16-29-35(17-21)22-7-11-28-12-8-22/h4-9,14,19-20,25,41H,10-13,15-18,21H2,1-3H3,(H,34,36);1-6,13,16-17,22,28,36H,7-12,14-15,18H2,(H,30,32).

What are the key properties of 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol?

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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol has a molecular weight of 1114.20 g/mol, XLogP of 9.20, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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;[4-(4-chlorophenyl)-1-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 158383678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).