2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane

C57H59ClF2N12O4 — CID 158689077

IUPAC2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane
SMILESC.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Cl)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C.Nc1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C28H27FN6O2.C14H12ClNO2.C14H16FN5.CH4/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28;1-9-8-11(10-6-4-3-5-7-10)12(16(9)2)13(17)14(15)18;15-11-9-17-14(18-10-11)20-7-5-19(6-8-20)13-3-1-12(16)2-4-13;/h3-11,16-18H,12-15H2,1-2H3,(H,32,37);3-8H,1-2H3;1-4,9-10H,5-8,16H2;1H4
InChIKeyIGCQGXCKVWAJKH-UHFFFAOYSA-N
MW1049.63 g/mol
LogP9.19
Rot. Bonds11

About 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane

2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane (PubChem CID 158689077) has the molecular formula C57H59ClF2N12O4 and a molecular weight of 1049.63 g/mol. Its IUPAC name is 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane.

Molecular Properties

Compound Name2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane
PubChem CID158689077
Molecular FormulaC57H59ClF2N12O4
Molecular Weight1049.63 g/mol
Exact Mass1048.44
IUPAC Name2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane
SMILESC.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Cl)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C.Nc1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C28H27FN6O2.C14H12ClNO2.C14H16FN5.CH4/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28;1-9-8-11(10-6-4-3-5-7-10)12(16(9)2)13(17)14(15)18;15-11-9-17-14(18-10-11)20-7-5-19(6-8-20)13-3-1-12(16)2-4-13;/h3-11,16-18H,12-15H2,1-2H3,(H,32,37);3-8H,1-2H3;1-4,9-10H,5-8,16H2;1H4
InChIKeyIGCQGXCKVWAJKH-UHFFFAOYSA-N
XLogP9.19
TPSA180.71 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.63
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane?
The IUPAC name of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane (CID 158689077) is 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane.
What is the SMILES notation for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane?
The canonical SMILES for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane is C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Cl)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C.Nc1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1.
What is the InChIKey of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane?
The InChIKey is IGCQGXCKVWAJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2.C14H12ClNO2.C14H16FN5.CH4/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28;1-9-8-11(10-6-4-3-5-7-10)12(16(9)2)13(17)14(15)18;15-11-9-17-14(18-10-11)20-7-5-19(6-8-20)13-3-1-12(16)2-4-13;/h3-11,16-18H,12-15H2,1-2H3,(H,32,37);3-8H,1-2H3;1-4,9-10H,5-8,16H2;1H4.
What are the key properties of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane?
2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane has a molecular weight of 1049.63 g/mol, XLogP of 9.19, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methane is sourced from PubChem (CID 158689077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).