N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline

C27H32ClF2N5O — CID 164593698

About N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline

N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline (PubChem CID 164593698) has the molecular formula C27H32ClF2N5O and a molecular weight of 516.04 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline.

Molecular Properties

• Compound Name: N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline
• PubChem CID: 164593698
• Molecular Formula: C27H32ClF2N5O
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.23
• IUPAC Name: N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline
• SMILES: C=CN1C[C@H](c2c(F)ccc(NCc3cc(Cl)cnc3OC)c2F)N(C)C/C1=C(C)\C(C)=N\C=C/C
• InChI: InChI=1S/C27H32ClF2N5O/c1-7-11-31-18(4)17(3)23-15-34(5)24(16-35(23)8-2)25-21(29)9-10-22(26(25)30)32-13-19-12-20(28)14-33-27(19)36-6/h7-12,14,24,32H,2,13,15-16H2,1,3-6H3/b11-7-,23-17+,31-18+/t24-/m1/s1
• InChIKey: FYKQPMDNCCOKCM-DPFYPFFISA-N
• XLogP: 6.33
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline?

The IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline (CID 164593698) is N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline.

What is the SMILES notation for N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline?

The canonical SMILES for N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline is C=CN1C[C@H](c2c(F)ccc(NCc3cc(Cl)cnc3OC)c2F)N(C)C/C1=C(C)\C(C)=N\C=C/C.

What is the InChIKey of N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline?

The InChIKey is FYKQPMDNCCOKCM-DPFYPFFISA-N. The full InChI is InChI=1S/C27H32ClF2N5O/c1-7-11-31-18(4)17(3)23-15-34(5)24(16-35(23)8-2)25-21(29)9-10-22(26(25)30)32-13-19-12-20(28)14-33-27(19)36-6/h7-12,14,24,32H,2,13,15-16H2,1,3-6H3/b11-7-,23-17+,31-18+/t24-/m1/s1.

What are the key properties of N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline?

N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline has a molecular weight of 516.04 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2-methoxy-3-pyridinyl)methyl]-3-[(2S,5E)-4-ethenyl-1-methyl-5-[3-[(Z)-prop-1-enyl]iminobutan-2-ylidene]piperazin-2-yl]-2,4-difluoroaniline is sourced from PubChem (CID 164593698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).