5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C38H41Cl2FN6O3 — CID 171815571

About 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815571) has the molecular formula C38H41Cl2FN6O3 and a molecular weight of 719.69 g/mol. Its IUPAC name is 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171815571
• Molecular Formula: C38H41Cl2FN6O3
• Molecular Weight: 719.69 g/mol
• Exact Mass: 718.26
• IUPAC Name: 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2nccc(-c3cccc(Nc4cccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C38H41Cl2FN6O3/c1-23(48)47-17-14-27(15-18-47)44-21-26-5-3-8-32(37(26)41)46-31-7-4-6-29(35(31)39)30-13-16-43-38(36(30)40)24-9-10-25(33(19-24)50-2)20-42-22-28-11-12-34(49)45-28/h3-10,13,16,19,27-28,42,44,46H,11-12,14-15,17-18,20-22H2,1-2H3,(H,45,49)
• InChIKey: WWBJIDANLHZSFO-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.69
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 171815571) is 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(Nc4cccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is WWBJIDANLHZSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2FN6O3/c1-23(48)47-17-14-27(15-18-47)44-21-26-5-3-8-32(37(26)41)46-31-7-4-6-29(35(31)39)30-13-16-43-38(36(30)40)24-9-10-25(33(19-24)50-2)20-42-22-28-11-12-34(49)45-28/h3-10,13,16,19,27-28,42,44,46H,11-12,14-15,17-18,20-22H2,1-2H3,(H,45,49).

What are the key properties of 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 719.69 g/mol, XLogP of 7.08, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).