8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid

C51H41BBrF6N11O6 — CID 167664755

IUPAC8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid
SMILESCOc1ccc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(-c4ccn[nH]4)cc3)c2=O)cc1.COc1ccc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(Br)cc3)c2=O)cc1.OB(O)C1=CC=NC1
InChIInChI=1S/C25H19F3N6O2.C22H16BrF3N4O2.C4H6BNO2/c1-36-19-8-4-15(5-9-19)20-12-17-13-29-24(30-14-25(26,27)28)32-22(17)34(23(20)35)18-6-2-16(3-7-18)21-10-11-31-33-21;1-32-17-8-2-13(3-9-17)18-10-14-11-27-21(28-12-22(24,25)26)29-19(14)30(20(18)31)16-6-4-15(23)5-7-16;7-5(8)4-1-2-6-3-4/h2-13H,14H2,1H3,(H,31,33)(H,29,30,32);2-11H,12H2,1H3,(H,27,28,29);1-2,7-8H,3H2
InChIKeySLRRQWKUZWIXJZ-UHFFFAOYSA-N
MW1108.66 g/mol
LogP9.02
Rot. Bonds12

About 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid

8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid (PubChem CID 167664755) has the molecular formula C51H41BBrF6N11O6 and a molecular weight of 1108.66 g/mol. Its IUPAC name is 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid.

Molecular Properties

Compound Name8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid
PubChem CID167664755
Molecular FormulaC51H41BBrF6N11O6
Molecular Weight1108.66 g/mol
Exact Mass1107.24
IUPAC Name8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid
SMILESCOc1ccc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(-c4ccn[nH]4)cc3)c2=O)cc1.COc1ccc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(Br)cc3)c2=O)cc1.OB(O)C1=CC=NC1
InChIInChI=1S/C25H19F3N6O2.C22H16BrF3N4O2.C4H6BNO2/c1-36-19-8-4-15(5-9-19)20-12-17-13-29-24(30-14-25(26,27)28)32-22(17)34(23(20)35)18-6-2-16(3-7-18)21-10-11-31-33-21;1-32-17-8-2-13(3-9-17)18-10-14-11-27-21(28-12-22(24,25)26)29-19(14)30(20(18)31)16-6-4-15(23)5-7-16;7-5(8)4-1-2-6-3-4/h2-13H,14H2,1H3,(H,31,33)(H,29,30,32);2-11H,12H2,1H3,(H,27,28,29);1-2,7-8H,3H2
InChIKeySLRRQWKUZWIXJZ-UHFFFAOYSA-N
XLogP9.02
TPSA219.58 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.66
LogP ≤ 59.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid?
The IUPAC name of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid (CID 167664755) is 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid.
What is the SMILES notation for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid?
The canonical SMILES for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid is COc1ccc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(-c4ccn[nH]4)cc3)c2=O)cc1.COc1ccc(-c2cc3cnc(NCC(F)(F)F)nc3n(-c3ccc(Br)cc3)c2=O)cc1.OB(O)C1=CC=NC1.
What is the InChIKey of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid?
The InChIKey is SLRRQWKUZWIXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2.C22H16BrF3N4O2.C4H6BNO2/c1-36-19-8-4-15(5-9-19)20-12-17-13-29-24(30-14-25(26,27)28)32-22(17)34(23(20)35)18-6-2-16(3-7-18)21-10-11-31-33-21;1-32-17-8-2-13(3-9-17)18-10-14-11-27-21(28-12-22(24,25)26)29-19(14)30(20(18)31)16-6-4-15(23)5-7-16;7-5(8)4-1-2-6-3-4/h2-13H,14H2,1H3,(H,31,33)(H,29,30,32);2-11H,12H2,1H3,(H,27,28,29);1-2,7-8H,3H2.
What are the key properties of 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid?
8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid has a molecular weight of 1108.66 g/mol, XLogP of 9.02, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;6-(4-methoxyphenyl)-8-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;2H-pyrrol-3-ylboronic acid is sourced from PubChem (CID 167664755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).