4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

C56H68F2N10O5 — CID 176982398

About 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 176982398) has the molecular formula C56H68F2N10O5 and a molecular weight of 999.22 g/mol. Its IUPAC name is 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• PubChem CID: 176982398
• Molecular Formula: C56H68F2N10O5
• Molecular Weight: 999.22 g/mol
• Exact Mass: 998.53
• IUPAC Name: 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• SMILES: [H]/N=C(\C1=C(NC2CCN(C(=O)C3CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(OC)c6)C5(C)C)cc4)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
• InChI: InChI=1S/C56H68F2N10O5/c1-34(69)67-26-20-46(45(33-67)50(60)68-21-8-9-37-27-43(39-31-61-64(6)32-39)44(49(57)58)29-47(37)68)62-40-18-24-66(25-19-40)52(71)36-16-22-65(23-17-36)41-13-10-35(11-14-41)51(70)63-53-55(2,3)54(56(53,4)5)73-42-15-12-38(30-59)48(28-42)72-7/h10-15,27-29,31-32,36,40,49,53-54,60,62H,8-9,16-26,33H2,1-7H3,(H,63,70)/b60-50+
• InChIKey: YYXDZIRZMXKDOD-NOICWMBYSA-N
• XLogP: 8.25
• TPSA: 172.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.22
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The IUPAC name of 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 176982398) is 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

What is the SMILES notation for 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The canonical SMILES for 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is [H]/N=C(\C1=C(NC2CCN(C(=O)C3CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(OC)c6)C5(C)C)cc4)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.

What is the InChIKey of 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The InChIKey is YYXDZIRZMXKDOD-NOICWMBYSA-N. The full InChI is InChI=1S/C56H68F2N10O5/c1-34(69)67-26-20-46(45(33-67)50(60)68-21-8-9-37-27-43(39-31-61-64(6)32-39)44(49(57)58)29-47(37)68)62-40-18-24-66(25-19-40)52(71)36-16-22-65(23-17-36)41-13-10-35(11-14-41)51(70)63-53-55(2,3)54(56(53,4)5)73-42-15-12-38(30-59)48(28-42)72-7/h10-15,27-29,31-32,36,40,49,53-54,60,62H,8-9,16-26,33H2,1-7H3,(H,63,70)/b60-50+.

What are the key properties of 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 999.22 g/mol, XLogP of 8.25, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 176982398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).