4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde

C76H82F6N12O9 — CID 164973013

About 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde

4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde (PubChem CID 164973013) has the molecular formula C76H82F6N12O9 and a molecular weight of 1421.55 g/mol. Its IUPAC name is 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde
• PubChem CID: 164973013
• Molecular Formula: C76H82F6N12O9
• Molecular Weight: 1421.55 g/mol
• Exact Mass: 1420.62
• IUPAC Name: 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccccc23)cnc1C=O.COc1cc(-c2cn(C)c(=O)c3ccccc23)cnc1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)CC4=O)cc3F)CC2)C(F)(F)C1.O=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)c(F)c2)C(=O)C1
• InChI: InChI=1S/C38H41F3N6O4.C21H27F3N4O2.C17H14N2O3/c1-44-21-29(27-5-3-4-6-28(27)37(44)50)24-17-35(51-2)32(42-20-24)22-45-12-11-36(38(40,41)23-45)47-15-13-46(14-16-47)33-10-7-25(18-30(33)39)43-31-9-8-26(48)19-34(31)49;22-16-11-14(26-17-3-2-15(29)12-19(17)30)1-4-18(16)27-7-9-28(10-8-27)20-5-6-25-13-21(20,23)24;1-19-9-14(12-5-3-4-6-13(12)17(19)21)11-7-16(22-2)15(10-20)18-8-11/h3-7,10,17-18,20-21,31,36,43H,8-9,11-16,19,22-23H2,1-2H3;1,4,11,17,20,25-26H,2-3,5-10,12-13H2;3-10H,1-2H3
• InChIKey: DJRXBIRYQZQGCX-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 225.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.55
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde?

The IUPAC name of 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde (CID 164973013) is 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde.

What is the SMILES notation for 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde?

The canonical SMILES for 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde is COc1cc(-c2cn(C)c(=O)c3ccccc23)cnc1C=O.COc1cc(-c2cn(C)c(=O)c3ccccc23)cnc1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)CC4=O)cc3F)CC2)C(F)(F)C1.O=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)c(F)c2)C(=O)C1.

What is the InChIKey of 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde?

The InChIKey is DJRXBIRYQZQGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N6O4.C21H27F3N4O2.C17H14N2O3/c1-44-21-29(27-5-3-4-6-28(27)37(44)50)24-17-35(51-2)32(42-20-24)22-45-12-11-36(38(40,41)23-45)47-15-13-46(14-16-47)33-10-7-25(18-30(33)39)43-31-9-8-26(48)19-34(31)49;22-16-11-14(26-17-3-2-15(29)12-19(17)30)1-4-18(16)27-7-9-28(10-8-27)20-5-6-25-13-21(20,23)24;1-19-9-14(12-5-3-4-6-13(12)17(19)21)11-7-16(22-2)15(10-20)18-8-11/h3-7,10,17-18,20-21,31,36,43H,8-9,11-16,19,22-23H2,1-2H3;1,4,11,17,20,25-26H,2-3,5-10,12-13H2;3-10H,1-2H3.

What are the key properties of 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde?

4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde has a molecular weight of 1421.55 g/mol, XLogP of 9.35, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3,3-difluoro-1-[[3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)-2-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;4-[4-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-3-fluoroanilino]cyclohexane-1,3-dione;3-methoxy-5-(2-methyl-1-oxoisoquinolin-4-yl)pyridine-2-carbaldehyde is sourced from PubChem (CID 164973013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).