2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide

C51H56ClF2N11O3 — CID 176983903

About 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide

2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide (PubChem CID 176983903) has the molecular formula C51H56ClF2N11O3 and a molecular weight of 944.53 g/mol. Its IUPAC name is 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide
• PubChem CID: 176983903
• Molecular Formula: C51H56ClF2N11O3
• Molecular Weight: 944.53 g/mol
• Exact Mass: 943.42
• IUPAC Name: 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC3(CC2)CCN(c2ncc(C(=O)N=C4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn2)C3)C1
• InChI: InChI=1S/C51H56ClF2N11O3/c1-30(66)62-18-13-41-39(28-62)44(64-17-7-8-31-20-37(34-26-58-61(6)27-34)38(43(53)54)22-42(31)64)60-65(41)35-11-14-51(15-12-35)16-19-63(29-51)48-56-24-33(25-57-48)45(67)59-46-49(2,3)47(50(46,4)5)68-36-10-9-32(23-55)40(52)21-36/h9-10,20-22,24-27,35,43,47H,7-8,11-19,28-29H2,1-6H3/b59-46-
• InChIKey: SRGXXKVNWGGJDR-WTWSPRDJSA-N
• XLogP: 9.63
• TPSA: 150.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.53
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide?

The IUPAC name of 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide (CID 176983903) is 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC3(CC2)CCN(c2ncc(C(=O)N=C4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn2)C3)C1.

What is the InChIKey of 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide?

The InChIKey is SRGXXKVNWGGJDR-WTWSPRDJSA-N. The full InChI is InChI=1S/C51H56ClF2N11O3/c1-30(66)62-18-13-41-39(28-62)44(64-17-7-8-31-20-37(34-26-58-61(6)27-34)38(43(53)54)22-42(31)64)60-65(41)35-11-14-51(15-12-35)16-19-63(29-51)48-56-24-33(25-57-48)45(67)59-46-49(2,3)47(50(46,4)5)68-36-10-9-32(23-55)40(52)21-36/h9-10,20-22,24-27,35,43,47H,7-8,11-19,28-29H2,1-6H3/b59-46-.

What are the key properties of 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide?

2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide has a molecular weight of 944.53 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-azaspiro[4.5]decan-2-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylidene]pyrimidine-5-carboxamide is sourced from PubChem (CID 176983903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).