4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

C55H67F2N9O4 — CID 176982894

About 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 176982894) has the molecular formula C55H67F2N9O4 and a molecular weight of 956.20 g/mol. Its IUPAC name is 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• PubChem CID: 176982894
• Molecular Formula: C55H67F2N9O4
• Molecular Weight: 956.20 g/mol
• Exact Mass: 955.53
• IUPAC Name: 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• SMILES: [H]/N=C(/C1=C(NC2CCC3(CC2)CCN(c2ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(OC)c5)C4(C)C)cc2)CC3)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
• InChI: InChI=1S/C55H67F2N9O4/c1-34(67)65-24-18-45(44(33-65)49(59)66-23-8-9-36-27-42(38-31-60-63(6)32-38)43(48(56)57)29-46(36)66)61-39-16-19-55(20-17-39)21-25-64(26-22-55)40-13-10-35(11-14-40)50(68)62-51-53(2,3)52(54(51,4)5)70-41-15-12-37(30-58)47(28-41)69-7/h10-15,27-29,31-32,39,48,51-52,59,61H,8-9,16-26,33H2,1-7H3,(H,62,68)/b59-49-
• InChIKey: FSISCTQDNDSJSQ-RVTYQMBTSA-N
• XLogP: 9.57
• TPSA: 151.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.20
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The IUPAC name of 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 176982894) is 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

What is the SMILES notation for 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The canonical SMILES for 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is [H]/N=C(/C1=C(NC2CCC3(CC2)CCN(c2ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(OC)c5)C4(C)C)cc2)CC3)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.

What is the InChIKey of 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The InChIKey is FSISCTQDNDSJSQ-RVTYQMBTSA-N. The full InChI is InChI=1S/C55H67F2N9O4/c1-34(67)65-24-18-45(44(33-65)49(59)66-23-8-9-36-27-42(38-31-60-63(6)32-38)43(48(56)57)29-46(36)66)61-39-16-19-55(20-17-39)21-25-64(26-22-55)40-13-10-35(11-14-40)50(68)62-51-53(2,3)52(54(51,4)5)70-41-15-12-37(30-58)47(28-41)69-7/h10-15,27-29,31-32,39,48,51-52,59,61H,8-9,16-26,33H2,1-7H3,(H,62,68)/b59-49-.

What are the key properties of 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 956.20 g/mol, XLogP of 9.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[[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]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 176982894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).