N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide

C34H36Cl2FN7O3 — CID 166066469

About N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide

N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide (PubChem CID 166066469) has the molecular formula C34H36Cl2FN7O3 and a molecular weight of 680.61 g/mol. Its IUPAC name is N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
• PubChem CID: 166066469
• Molecular Formula: C34H36Cl2FN7O3
• Molecular Weight: 680.61 g/mol
• Exact Mass: 679.22
• IUPAC Name: N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc(CNCCNC(C)=O)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H36Cl2FN7O3/c1-20(45)40-16-15-38-17-21-13-14-41-33(32(21)37)43-28-8-4-6-25(31(28)36)24-5-3-7-26(30(24)35)27-11-9-22(34(44-27)47-2)18-39-19-23-10-12-29(46)42-23/h3-9,11,13-14,23,38-39H,10,12,15-19H2,1-2H3,(H,40,45)(H,41,43)(H,42,46)/t23-/m0/s1
• InChIKey: FWIXIVRCAKBFNY-QHCPKHFHSA-N
• XLogP: 5.60
• TPSA: 129.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide (CID 166066469) is N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide.

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

The canonical SMILES for N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide is COc1nc(-c2cccc(-c3cccc(Nc4nccc(CNCCNC(C)=O)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is FWIXIVRCAKBFNY-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H36Cl2FN7O3/c1-20(45)40-16-15-38-17-21-13-14-41-33(32(21)37)43-28-8-4-6-25(31(28)36)24-5-3-7-26(30(24)35)27-11-9-22(34(44-27)47-2)18-39-19-23-10-12-29(46)42-23/h3-9,11,13-14,23,38-39H,10,12,15-19H2,1-2H3,(H,40,45)(H,41,43)(H,42,46)/t23-/m0/s1.

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

N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide has a molecular weight of 680.61 g/mol, XLogP of 5.60, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 166066469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).