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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane

C60H78Cl2N16O4 — CID 159297640

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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane

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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane (PubChem CID 159297640) has the molecular formula C60H78Cl2N16O4 and a molecular weight of 1158.30 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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane.

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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane
• PubChem CID: 159297640
• Molecular Formula: C60H78Cl2N16O4
• Molecular Weight: 1158.30 g/mol
• Exact Mass: 1156.58
• 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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCC(Cn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.OCC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Nc4cnn(CC5CCNCC5)c4)nc23)CC1
• InChI: InChI=1S/C32H41ClN8O3.C27H33ClN8O.CH4/c1-31(2,3)44-30(43)39-15-10-23(11-16-39)20-40-21-26(19-34-40)35-29-36-28-27(5-4-14-41(28)37-29)38-17-12-32(22-42,13-18-38)24-6-8-25(33)9-7-24;28-22-5-3-21(4-6-22)27(19-37)9-14-34(15-10-27)24-2-1-13-36-25(24)32-26(33-36)31-23-16-30-35(18-23)17-20-7-11-29-12-8-20;/h4-9,14,19,21,23,42H,10-13,15-18,20,22H2,1-3H3,(H,35,37);1-6,13,16,18,20,29,37H,7-12,14-15,17,19H2,(H,31,33);1H4
• InChIKey: LAXTWUIOGFIFKA-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 208.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.30
LogP ≤ 5	9.99
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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane?

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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane (CID 159297640) 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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane.

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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane?

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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane is C.CC(C)(C)OC(=O)N1CCC(Cn2cc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cn2)CC1.OCC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Nc4cnn(CC5CCNCC5)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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane?

The InChIKey is LAXTWUIOGFIFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN8O3.C27H33ClN8O.CH4/c1-31(2,3)44-30(43)39-15-10-23(11-16-39)20-40-21-26(19-34-40)35-29-36-28-27(5-4-14-41(28)37-29)38-17-12-32(22-42,13-18-38)24-6-8-25(33)9-7-24;28-22-5-3-21(4-6-22)27(19-37)9-14-34(15-10-27)24-2-1-13-36-25(24)32-26(33-36)31-23-16-30-35(18-23)17-20-7-11-29-12-8-20;/h4-9,14,19,21,23,42H,10-13,15-18,20,22H2,1-3H3,(H,35,37);1-6,13,16,18,20,29,37H,7-12,14-15,17,19H2,(H,31,33);1H4.

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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane?

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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane has a molecular weight of 1158.30 g/mol, XLogP of 9.99, 14 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]methyl]piperidine-1-carboxylate;[4-(4-chlorophenyl)-1-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]methanol;methane is sourced from PubChem (CID 159297640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).