5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide

C31H39F2N7O2 — CID 139398680

About 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide

5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide (PubChem CID 139398680) has the molecular formula C31H39F2N7O2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 139398680
• Molecular Formula: C31H39F2N7O2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCCCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccc(C(=O)NC)nc3)c(C(F)F)cc21
• InChI: InChI=1S/C31H39F2N7O2/c1-35-30(41)26-11-10-20(17-37-26)22-15-19-7-6-13-40(27(19)16-23(22)28(32)33)29(34)24-18-39(31(42)36-2)14-12-25(24)38-21-8-4-3-5-9-21/h10-11,15-17,21,28,34,38H,3-9,12-14,18H2,1-2H3,(H,35,41)(H,36,42)/b34-29+
• InChIKey: OGTBVVFARUNYJK-RIHQVDFKSA-N
• XLogP: 5.00
• TPSA: 113.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide (CID 139398680) is 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide is [H]/N=C(\C1=C(NC2CCCCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccc(C(=O)NC)nc3)c(C(F)F)cc21.

What is the InChIKey of 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is OGTBVVFARUNYJK-RIHQVDFKSA-N. The full InChI is InChI=1S/C31H39F2N7O2/c1-35-30(41)26-11-10-20(17-37-26)22-15-19-7-6-13-40(27(19)16-23(22)28(32)33)29(34)24-18-39(31(42)36-2)14-12-25(24)38-21-8-4-3-5-9-21/h10-11,15-17,21,28,34,38H,3-9,12-14,18H2,1-2H3,(H,35,41)(H,36,42)/b34-29+.

What are the key properties of 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 579.70 g/mol, XLogP of 5.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-(cyclohexylamino)-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 139398680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).