6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide

C₂₅H₂₈N₆O₃ — CID 118663968

About 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide

6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide (PubChem CID 118663968) has the molecular formula C₂₅H₂₈N₆O₃ and a molecular weight of 460.54 g/mol. Its IUPAC name is 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide
• PubChem CID: 118663968
• Molecular Formula: C₂₅H₂₈N₆O₃
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide
• SMILES: C[C@H](N)c1cccc(-c2cc(C(=O)NC(C)(C)CO)c3cnn(-c4cccc(CO)n4)c3c2)n1
• InChI: InChI=1S/C25H28N6O3/c1-15(26)20-7-5-8-21(29-20)16-10-18(24(34)30-25(2,3)14-33)19-12-27-31(22(19)11-16)23-9-4-6-17(13-32)28-23/h4-12,15,32-33H,13-14,26H2,1-3H3,(H,30,34)/t15-/m0/s1
• InChIKey: VVIJKZLQSVNDMM-HNNXBMFYSA-N
• XLogP: 2.50
• TPSA: 139.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide?

The IUPAC name of 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide (CID 118663968) is 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide.

What is the SMILES notation for 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide?

The canonical SMILES for 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide is C[C@H](N)c1cccc(-c2cc(C(=O)NC(C)(C)CO)c3cnn(-c4cccc(CO)n4)c3c2)n1.

What is the InChIKey of 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide?

The InChIKey is VVIJKZLQSVNDMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-15(26)20-7-5-8-21(29-20)16-10-18(24(34)30-25(2,3)14-33)19-12-27-31(22(19)11-16)23-9-4-6-17(13-32)28-23/h4-12,15,32-33H,13-14,26H2,1-3H3,(H,30,34)/t15-/m0/s1.

What are the key properties of 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide?

6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide is sourced from PubChem (CID 118663968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118663968 — identifiers, structure, computed properties (public domain)

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