5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C28H41F2N7O2 — CID 145091067

About 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 145091067) has the molecular formula C28H41F2N7O2 and a molecular weight of 545.68 g/mol. Its IUPAC name is 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 145091067
• Molecular Formula: C28H41F2N7O2
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.33
• IUPAC Name: 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCc2cc(/C(CNC)=C(\C)NC)c(C(F)F)cc21
• InChI: InChI=1S/C28H41F2N7O2/c1-17(33-3)22(15-32-2)20-13-18-5-10-37(25(18)14-21(20)26(29)30)27(31)23-16-36(28(38)34-4)9-6-24(23)35-19-7-11-39-12-8-19/h13-14,19,26,31-33,35H,5-12,15-16H2,1-4H3,(H,34,38)/b22-17+,31-27+
• InChIKey: TZNXORROKXQYAT-SBRCNRMUSA-N
• XLogP: 3.20
• TPSA: 104.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
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 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 145091067) is 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCc2cc(/C(CNC)=C(\C)NC)c(C(F)F)cc21.

What is the InChIKey of 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is TZNXORROKXQYAT-SBRCNRMUSA-N. The full InChI is InChI=1S/C28H41F2N7O2/c1-17(33-3)22(15-32-2)20-13-18-5-10-37(25(18)14-21(20)26(29)30)27(31)23-16-36(28(38)34-4)9-6-24(23)35-19-7-11-39-12-8-19/h13-14,19,26,31-33,35H,5-12,15-16H2,1-4H3,(H,34,38)/b22-17+,31-27+.

What are the key properties of 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 3.20, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 145091067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).