butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile

C82H83Cl2F5N18O3 — CID 158046980

About butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile

butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile (PubChem CID 158046980) has the molecular formula C82H83Cl2F5N18O3 and a molecular weight of 1534.58 g/mol. Its IUPAC name is butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile.

Molecular Properties

• Compound Name: butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile
• PubChem CID: 158046980
• Molecular Formula: C82H83Cl2F5N18O3
• Molecular Weight: 1534.58 g/mol
• Exact Mass: 1532.62
• IUPAC Name: butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile
• SMILES: CCC(C#N)C(=O)c1ccc(F)cc1.CCC1=C(c2ccc(F)cc2)CN=C1N.CCCC#N.CCOC(=O)c1ccc(F)cc1.CCc1c(-c2ccc(F)cc2)n[nH]c1Cc1cc(-n2nc(C)cc2C)ncn1.CCc1c(-c2ccc(F)cc2)n[nH]c1Cc1cc(-n2nc(C)cc2C)ncn1.Clc1cc(Cl)ncn1
• InChI: InChI=1S/2C21H21FN6.C12H13FN2.C11H10FNO.C9H9FO2.C4H2Cl2N2.C4H7N/c2*1-4-18-19(25-26-21(18)15-5-7-16(22)8-6-15)10-17-11-20(24-12-23-17)28-14(3)9-13(2)27-28;1-2-10-11(7-15-12(10)14)8-3-5-9(13)6-4-8;1-2-8(7-13)11(14)9-3-5-10(12)6-4-9;1-2-12-9(11)7-3-5-8(10)6-4-7;5-3-1-4(6)8-2-7-3;1-2-3-4-5/h2*5-9,11-12H,4,10H2,1-3H3,(H,25,26);3-6H,2,7H2,1H3,(H2,14,15);3-6,8H,2H2,1H3;3-6H,2H2,1H3;1-2H;2-3H2,1H3
• InChIKey: FJANTQKMSDBRAO-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 299.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.58
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile?

The IUPAC name of butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile (CID 158046980) is butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile.

What is the SMILES notation for butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile?

The canonical SMILES for butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile is CCC(C#N)C(=O)c1ccc(F)cc1.CCC1=C(c2ccc(F)cc2)CN=C1N.CCCC#N.CCOC(=O)c1ccc(F)cc1.CCc1c(-c2ccc(F)cc2)n[nH]c1Cc1cc(-n2nc(C)cc2C)ncn1.CCc1c(-c2ccc(F)cc2)n[nH]c1Cc1cc(-n2nc(C)cc2C)ncn1.Clc1cc(Cl)ncn1.

What is the InChIKey of butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile?

The InChIKey is FJANTQKMSDBRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21FN6.C12H13FN2.C11H10FNO.C9H9FO2.C4H2Cl2N2.C4H7N/c2*1-4-18-19(25-26-21(18)15-5-7-16(22)8-6-15)10-17-11-20(24-12-23-17)28-14(3)9-13(2)27-28;1-2-10-11(7-15-12(10)14)8-3-5-9(13)6-4-8;1-2-8(7-13)11(14)9-3-5-10(12)6-4-9;1-2-12-9(11)7-3-5-8(10)6-4-7;5-3-1-4(6)8-2-7-3;1-2-3-4-5/h2*5-9,11-12H,4,10H2,1-3H3,(H,25,26);3-6H,2,7H2,1H3,(H2,14,15);3-6,8H,2H2,1H3;3-6H,2H2,1H3;1-2H;2-3H2,1H3.

What are the key properties of butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile?

butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile has a molecular weight of 1534.58 g/mol, XLogP of 17.94, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for butanenitrile;4,6-dichloropyrimidine;bis(4-(3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidine);ethyl 4-fluorobenzoate;4-ethyl-3-(4-fluorophenyl)-2H-pyrrol-5-amine;2-(4-fluorobenzoyl)butanenitrile is sourced from PubChem (CID 158046980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).