[1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone

C25H23ClFN7O — CID 140910117

About [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone

[1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone (PubChem CID 140910117) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
• PubChem CID: 140910117
• Molecular Formula: C25H23ClFN7O
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.16
• IUPAC Name: [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@H](NC)C3)cn2-c2ccc3nn(C)c(Cl)c3c2)cc1F
• InChI: InChI=1S/C25H23ClFN7O/c1-28-16-5-4-10-33(13-16)25(35)22-14-34(17-7-9-20-18(12-17)23(26)32(3)31-20)24(30-22)15-6-8-21(29-2)19(27)11-15/h6-9,11-12,14,16,28H,4-5,10,13H2,1,3H3/t16-/m0/s1
• InChIKey: AUNFVGGOVUFOBV-INIZCTEOSA-N
• XLogP: 4.59
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone?

The IUPAC name of [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone (CID 140910117) is [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone.

What is the SMILES notation for [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone?

The canonical SMILES for [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@H](NC)C3)cn2-c2ccc3nn(C)c(Cl)c3c2)cc1F.

What is the InChIKey of [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone?

The InChIKey is AUNFVGGOVUFOBV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c1-28-16-5-4-10-33(13-16)25(35)22-14-34(17-7-9-20-18(12-17)23(26)32(3)31-20)24(30-22)15-6-8-21(29-2)19(27)11-15/h6-9,11-12,14,16,28H,4-5,10,13H2,1,3H3/t16-/m0/s1.

What are the key properties of [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone?

[1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 491.96 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 140910117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).