4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide

C25H28ClN5O2 — CID 161429067

About 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide

4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide (PubChem CID 161429067) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide
• PubChem CID: 161429067
• Molecular Formula: C25H28ClN5O2
• Molecular Weight: 465.99 g/mol
• Exact Mass: 465.19
• IUPAC Name: 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)N2CCC(C(C)(C)[C@H](O)c3cc(Cl)cc4cn[nH]c34)CC2)cn1
• InChI: InChI=1S/C25H28ClN5O2/c1-4-20-6-5-16(13-27-20)14-28-24(33)31-9-7-18(8-10-31)25(2,3)23(32)21-12-19(26)11-17-15-29-30-22(17)21/h1,5-6,11-13,15,18,23,32H,7-10,14H2,2-3H3,(H,28,33)(H,29,30)/t23-/m1/s1
• InChIKey: QJBWVUGLJDLPNY-HSZRJFAPSA-N
• XLogP: 4.27
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.99
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide?

The IUPAC name of 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide (CID 161429067) is 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide is C#Cc1ccc(CNC(=O)N2CCC(C(C)(C)[C@H](O)c3cc(Cl)cc4cn[nH]c34)CC2)cn1.

What is the InChIKey of 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide?

The InChIKey is QJBWVUGLJDLPNY-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-4-20-6-5-16(13-27-20)14-28-24(33)31-9-7-18(8-10-31)25(2,3)23(32)21-12-19(26)11-17-15-29-30-22(17)21/h1,5-6,11-13,15,18,23,32H,7-10,14H2,2-3H3,(H,28,33)(H,29,30)/t23-/m1/s1.

What are the key properties of 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide?

4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(6-ethynyl-3-pyridinyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 161429067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).