5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C37H40Cl2FN7O3 — CID 171815474

About 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815474) has the molecular formula C37H40Cl2FN7O3 and a molecular weight of 720.68 g/mol. Its IUPAC name is 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171815474
• Molecular Formula: C37H40Cl2FN7O3
• Molecular Weight: 720.68 g/mol
• Exact Mass: 719.26
• IUPAC Name: 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3ccnc(Nc4cccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C37H40Cl2FN7O3/c1-22(48)47-17-14-25(15-18-47)43-20-23-5-3-8-31(35(23)40)45-36-34(39)28(13-16-42-36)27-6-4-7-29(33(27)38)30-11-9-24(37(46-30)50-2)19-41-21-26-10-12-32(49)44-26/h3-9,11,13,16,25-26,41,43H,10,12,14-15,17-21H2,1-2H3,(H,42,45)(H,44,49)
• InChIKey: JOQSFGDCLSVVOH-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 120.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.68
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171815474) is 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3ccnc(Nc4cccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is JOQSFGDCLSVVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2FN7O3/c1-22(48)47-17-14-25(15-18-47)43-20-23-5-3-8-31(35(23)40)45-36-34(39)28(13-16-42-36)27-6-4-7-29(33(27)38)30-11-9-24(37(46-30)50-2)19-41-21-26-10-12-32(49)44-26/h3-9,11,13,16,25-26,41,43H,10,12,14-15,17-21H2,1-2H3,(H,42,45)(H,44,49).

What are the key properties of 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 720.68 g/mol, XLogP of 6.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).