4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid

C33H34Cl2FN7O4 — CID 171816123

About 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid

4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid (PubChem CID 171816123) has the molecular formula C33H34Cl2FN7O4 and a molecular weight of 682.58 g/mol. Its IUPAC name is 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid
• PubChem CID: 171816123
• Molecular Formula: C33H34Cl2FN7O4
• Molecular Weight: 682.58 g/mol
• Exact Mass: 681.20
• IUPAC Name: 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNCCCC(=O)O)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C33H34Cl2FN7O4/c1-47-33-20(17-38-18-21-8-10-26(44)41-21)7-9-24(43-33)22-12-15-39-31(29(22)35)23-4-2-5-25(28(23)34)42-32-30(36)19(11-14-40-32)16-37-13-3-6-27(45)46/h2,4-5,7,9,11-12,14-15,21,37-38H,3,6,8,10,13,16-18H2,1H3,(H,40,42)(H,41,44)(H,45,46)/t21-/m0/s1
• InChIKey: CNXUBUPBKOZSSM-NRFANRHFSA-N
• XLogP: 5.73
• TPSA: 150.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid?

The IUPAC name of 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid (CID 171816123) is 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid.

What is the SMILES notation for 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid?

The canonical SMILES for 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNCCCC(=O)O)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid?

The InChIKey is CNXUBUPBKOZSSM-NRFANRHFSA-N. The full InChI is InChI=1S/C33H34Cl2FN7O4/c1-47-33-20(17-38-18-21-8-10-26(44)41-21)7-9-24(43-33)22-12-15-39-31(29(22)35)23-4-2-5-25(28(23)34)42-32-30(36)19(11-14-40-32)16-37-13-3-6-27(45)46/h2,4-5,7,9,11-12,14-15,21,37-38H,3,6,8,10,13,16-18H2,1H3,(H,40,42)(H,41,44)(H,45,46)/t21-/m0/s1.

What are the key properties of 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid?

4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid has a molecular weight of 682.58 g/mol, XLogP of 5.73, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid is sourced from PubChem (CID 171816123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).