1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H33F2N7O — CID 162618027

About 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 162618027) has the molecular formula C25H33F2N7O and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 162618027
• Molecular Formula: C25H33F2N7O
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.27
• IUPAC Name: 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(NC2CCNC2)CCN(C(C)=O)C1)N1CCc2cc(C(=CN)/C=N/C)c(C(F)F)cc21
• InChI: InChI=1S/C25H33F2N7O/c1-15(35)33-7-5-22(32-18-3-6-31-13-18)21(14-33)25(29)34-8-4-16-9-19(17(11-28)12-30-2)20(24(26)27)10-23(16)34/h9-12,18,24,29,31-32H,3-8,13-14,28H2,1-2H3/b17-11?,29-25+,30-12+
• InChIKey: GMKAKEWTCJBZAT-KRXBBNFTSA-N
• XLogP: 2.42
• TPSA: 109.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 162618027) is 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCNC2)CCN(C(C)=O)C1)N1CCc2cc(C(=CN)/C=N/C)c(C(F)F)cc21.

What is the InChIKey of 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is GMKAKEWTCJBZAT-KRXBBNFTSA-N. The full InChI is InChI=1S/C25H33F2N7O/c1-15(35)33-7-5-22(32-18-3-6-31-13-18)21(14-33)25(29)34-8-4-16-9-19(17(11-28)12-30-2)20(24(26)27)10-23(16)34/h9-12,18,24,29,31-32H,3-8,13-14,28H2,1-2H3/b17-11?,29-25+,30-12+.

What are the key properties of 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 485.58 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 162618027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).