[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone

C₃₂H₂₉F₂N₅O₂ — CID 156828791

About [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone

[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone (PubChem CID 156828791) has the molecular formula C₃₂H₂₉F₂N₅O₂ and a molecular weight of 553.61 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone
• PubChem CID: 156828791
• Molecular Formula: C₃₂H₂₉F₂N₅O₂
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.23
• IUPAC Name: [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone
• SMILES: [H]/N=C1\C[C@@H](F)CN(C(=O)c2ccc3c(C)c(-c4cc5ccc(-c6cccc(O)c6F)cc5n4CC4CC4)nn3c2)C1
• InChI: InChI=1S/C32H29F2N5O2/c1-18-26-10-9-22(32(41)37-16-23(33)13-24(35)17-37)15-39(26)36-31(18)28-12-21-8-7-20(25-3-2-4-29(40)30(25)34)11-27(21)38(28)14-19-5-6-19/h2-4,7-12,15,19,23,35,40H,5-6,13-14,16-17H2,1H3/b35-24+/t23-/m1/s1
• InChIKey: KMWTWKSKQUTNMP-VWFGCXOPSA-N
• XLogP: 6.39
• TPSA: 86.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone?

The IUPAC name of [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone (CID 156828791) is [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone.

What is the SMILES notation for [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone?

The canonical SMILES for [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone is [H]/N=C1\C[C@@H](F)CN(C(=O)c2ccc3c(C)c(-c4cc5ccc(-c6cccc(O)c6F)cc5n4CC4CC4)nn3c2)C1.

What is the InChIKey of [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone?

The InChIKey is KMWTWKSKQUTNMP-VWFGCXOPSA-N. The full InChI is InChI=1S/C32H29F2N5O2/c1-18-26-10-9-22(32(41)37-16-23(33)13-24(35)17-37)15-39(26)36-31(18)28-12-21-8-7-20(25-3-2-4-29(40)30(25)34)11-27(21)38(28)14-19-5-6-19/h2-4,7-12,15,19,23,35,40H,5-6,13-14,16-17H2,1H3/b35-24+/t23-/m1/s1.

What are the key properties of [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone?

[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone has a molecular weight of 553.61 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]-[(3R)-3-fluoro-5-iminopiperidin-1-yl]methanone is sourced from PubChem (CID 156828791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156828791 — identifiers, structure, computed properties (public domain)

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