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

C34H39ClN8O3 — CID 134362990

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

[1-[2-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-chlorophenyl)piperidin-4-yl]methanol;formic acid (PubChem CID 134362990) has the molecular formula C34H39ClN8O3 and a molecular weight of 643.19 g/mol. Its IUPAC name is [1-[2-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-chlorophenyl)piperidin-4-yl]methanol;formic acid.

Molecular Properties

• Compound Name: [1-[2-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-chlorophenyl)piperidin-4-yl]methanol;formic acid
• PubChem CID: 134362990
• Molecular Formula: C34H39ClN8O3
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.28
• IUPAC Name: [1-[2-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-chlorophenyl)piperidin-4-yl]methanol;formic acid
• SMILES: O=CO.OCC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Nc4cnn(C5CCN(Cc6ccccc6)CC5)c4)nc23)CC1
• InChI: InChI=1S/C33H37ClN8O.CH2O2/c34-27-10-8-26(9-11-27)33(24-43)14-19-40(20-15-33)30-7-4-16-41-31(30)37-32(38-41)36-28-21-35-42(23-28)29-12-17-39(18-13-29)22-25-5-2-1-3-6-25;2-1-3/h1-11,16,21,23,29,43H,12-15,17-20,22,24H2,(H,36,38);1H,(H,2,3)
• InChIKey: BLOQLCVWNPNBGM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 124.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.19
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[2-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-chlorophenyl)piperidin-4-yl]methanol;formic acid (CID 134362990) is [1-[2-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-chlorophenyl)piperidin-4-yl]methanol;formic acid.

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

The canonical SMILES for [1-[2-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-chlorophenyl)piperidin-4-yl]methanol;formic acid is O=CO.OCC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Nc4cnn(C5CCN(Cc6ccccc6)CC5)c4)nc23)CC1.

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

The InChIKey is BLOQLCVWNPNBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN8O.CH2O2/c34-27-10-8-26(9-11-27)33(24-43)14-19-40(20-15-33)30-7-4-16-41-31(30)37-32(38-41)36-28-21-35-42(23-28)29-12-17-39(18-13-29)22-25-5-2-1-3-6-25;2-1-3/h1-11,16,21,23,29,43H,12-15,17-20,22,24H2,(H,36,38);1H,(H,2,3).

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

[1-[2-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-chlorophenyl)piperidin-4-yl]methanol;formic acid has a molecular weight of 643.19 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-chlorophenyl)piperidin-4-yl]methanol;formic acid is sourced from PubChem (CID 134362990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).