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

C37H39Cl2F3N8O3 — CID 171815229

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

(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815229) has the molecular formula C37H39Cl2F3N8O3 and a molecular weight of 771.67 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171815229
• Molecular Formula: C37H39Cl2F3N8O3
• Molecular Weight: 771.67 g/mol
• Exact Mass: 770.25
• IUPAC Name: (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4C(F)(F)F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H39Cl2F3N8O3/c1-21(51)50-16-12-24(13-17-50)46-19-22-10-14-45-35(31(22)37(40,41)42)48-29-5-3-4-27(32(29)38)34-33(39)26(11-15-44-34)28-8-6-23(36(49-28)53-2)18-43-20-25-7-9-30(52)47-25/h3-6,8,10-11,14-15,24-25,43,46H,7,9,12-13,16-20H2,1-2H3,(H,45,48)(H,47,52)/t25-/m0/s1
• InChIKey: DKEWPPAOCULTPP-VWLOTQADSA-N
• XLogP: 6.75
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.67
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171815229) is (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4C(F)(F)F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is DKEWPPAOCULTPP-VWLOTQADSA-N. The full InChI is InChI=1S/C37H39Cl2F3N8O3/c1-21(51)50-16-12-24(13-17-50)46-19-22-10-14-45-35(31(22)37(40,41)42)48-29-5-3-4-27(32(29)38)34-33(39)26(11-15-44-34)28-8-6-23(36(49-28)53-2)18-43-20-25-7-9-30(52)47-25/h3-6,8,10-11,14-15,24-25,43,46H,7,9,12-13,16-20H2,1-2H3,(H,45,48)(H,47,52)/t25-/m0/s1.

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

(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 771.67 g/mol, XLogP of 6.75, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).