1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one

C66H56Cl3F3N18O6 — CID 123637974

About 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one

1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 123637974) has the molecular formula C66H56Cl3F3N18O6 and a molecular weight of 1360.65 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
• PubChem CID: 123637974
• Molecular Formula: C66H56Cl3F3N18O6
• Molecular Weight: 1360.65 g/mol
• Exact Mass: 1358.36
• IUPAC Name: 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
• SMILES: Cc1nn(Cc2cc(-c3ccn(C(CO)c4ccc(F)c(Cl)c4)c(=O)c3)nc(Nc3cnn(Cc4cc(-c5ccn(C(CO)c6ccc(Cl)c(F)c6)c(=O)c5)nc(Nc5cnn(C(C)C)c5)n4)c3)n2)cc1Nc1nccc(-c2ccn(C(CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
• InChI: InChI=1S/C66H56Cl3F3N18O6/c1-36(2)90-31-47(27-75-90)79-66-76-44(24-55(82-66)39-13-17-89(63(96)23-39)60(35-93)43-5-8-49(68)53(72)20-43)28-85-30-46(26-74-85)78-65-77-45(25-56(81-65)40-12-16-87(62(95)22-40)58(33-91)41-6-9-51(70)50(69)18-41)29-86-32-57(37(3)84-86)83-64-73-14-10-54(80-64)38-11-15-88(61(94)21-38)59(34-92)42-4-7-48(67)52(71)19-42/h4-27,30-32,36,58-60,91-93H,28-29,33-35H2,1-3H3,(H,73,80,83)(H,76,79,82)(H,77,78,81)
• InChIKey: HPKOXSBJHIBABF-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 293.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1360.65
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?

The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (CID 123637974) is 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.

What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?

The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is Cc1nn(Cc2cc(-c3ccn(C(CO)c4ccc(F)c(Cl)c4)c(=O)c3)nc(Nc3cnn(Cc4cc(-c5ccn(C(CO)c6ccc(Cl)c(F)c6)c(=O)c5)nc(Nc5cnn(C(C)C)c5)n4)c3)n2)cc1Nc1nccc(-c2ccn(C(CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.

What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?

The InChIKey is HPKOXSBJHIBABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56Cl3F3N18O6/c1-36(2)90-31-47(27-75-90)79-66-76-44(24-55(82-66)39-13-17-89(63(96)23-39)60(35-93)43-5-8-49(68)53(72)20-43)28-85-30-46(26-74-85)78-65-77-45(25-56(81-65)40-12-16-87(62(95)22-40)58(33-91)41-6-9-51(70)50(69)18-41)29-86-32-57(37(3)84-86)83-64-73-14-10-54(80-64)38-11-15-88(61(94)21-38)59(34-92)42-4-7-48(67)52(71)19-42/h4-27,30-32,36,58-60,91-93H,28-29,33-35H2,1-3H3,(H,73,80,83)(H,76,79,82)(H,77,78,81).

What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?

1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 1360.65 g/mol, XLogP of 10.47, 23 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[1-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[[1-[[6-[1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]methyl]-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 123637974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).