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

C22H31ClN4O3 — CID 139528414

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

4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide (PubChem CID 139528414) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide
• PubChem CID: 139528414
• Molecular Formula: C22H31ClN4O3
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.21
• IUPAC Name: 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide
• SMILES: CC1(CNC(=O)N2CCC(C(C)(C)[C@H](O)c3cc(Cl)cc4cn[nH]c34)CC2)COC1
• InChI: InChI=1S/C22H31ClN4O3/c1-21(2,19(28)17-9-16(23)8-14-10-25-26-18(14)17)15-4-6-27(7-5-15)20(29)24-11-22(3)12-30-13-22/h8-10,15,19,28H,4-7,11-13H2,1-3H3,(H,24,29)(H,25,26)/t19-/m1/s1
• InChIKey: SIBXWVMHCNUKPS-LJQANCHMSA-N
• XLogP: 3.73
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide?

The IUPAC name of 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide (CID 139528414) is 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(3-methyloxetan-3-yl)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-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide is CC1(CNC(=O)N2CCC(C(C)(C)[C@H](O)c3cc(Cl)cc4cn[nH]c34)CC2)COC1.

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

The InChIKey is SIBXWVMHCNUKPS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31ClN4O3/c1-21(2,19(28)17-9-16(23)8-14-10-25-26-18(14)17)15-4-6-27(7-5-15)20(29)24-11-22(3)12-30-13-22/h8-10,15,19,28H,4-7,11-13H2,1-3H3,(H,24,29)(H,25,26)/t19-/m1/s1.

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

4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide has a molecular weight of 434.97 g/mol, XLogP of 3.73, 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-[(3-methyloxetan-3-yl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 139528414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).