N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C29H38F3N7O2 — CID 176970139

About N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 176970139) has the molecular formula C29H38F3N7O2 and a molecular weight of 573.66 g/mol. Its IUPAC name is N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 176970139
• Molecular Formula: C29H38F3N7O2
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.30
• IUPAC Name: N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C(C)C)c3)c(C(F)(F)F)cc21
• InChI: InChI=1S/C29H38F3N7O2/c1-18(2)39-16-20(15-35-39)22-13-19-5-4-9-38(26(19)14-24(22)29(30,31)32)27(33)23-17-37(28(40)34-3)10-6-25(23)36-21-7-11-41-12-8-21/h13-16,18,21,33,36H,4-12,17H2,1-3H3,(H,34,40)/b33-27+
• InChIKey: WKVWNXJWRONRHR-MUGXBBEHSA-N
• XLogP: 4.95
• TPSA: 98.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
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 N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 176970139) is N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C(C)C)c3)c(C(F)(F)F)cc21.

What is the InChIKey of N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is WKVWNXJWRONRHR-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H38F3N7O2/c1-18(2)39-16-20(15-35-39)22-13-19-5-4-9-38(26(19)14-24(22)29(30,31)32)27(33)23-17-37(28(40)34-3)10-6-25(23)36-21-7-11-41-12-8-21/h13-16,18,21,33,36H,4-12,17H2,1-3H3,(H,34,40)/b33-27+.

What are the key properties of N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-(oxan-4-ylamino)-5-[6-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 176970139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).