(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide

C31H33F2N5O4S — CID 88857961

About (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide

(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide (PubChem CID 88857961) has the molecular formula C31H33F2N5O4S and a molecular weight of 609.70 g/mol. Its IUPAC name is (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide
• PubChem CID: 88857961
• Molecular Formula: C31H33F2N5O4S
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.22
• IUPAC Name: (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide
• SMILES: [H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)Cc2ccc(-c3ccncc3)cc2)CC1
• InChI: InChI=1S/C31H33F2N5O4S/c1-31(8-9-31)21-42-29(30(39)36-27-17-25(32)16-26(33)18-27)28(19-34)37-12-14-38(15-13-37)43(40,41)20-22-2-4-23(5-3-22)24-6-10-35-11-7-24/h2-7,10-11,16-19,34H,8-9,12-15,20-21H2,1H3,(H,36,39)/b29-28-,34-19+
• InChIKey: ZYWWSRVKXCWJJR-MMTMWLRQSA-N
• XLogP: 4.79
• TPSA: 115.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide?

The IUPAC name of (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide (CID 88857961) is (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide.

What is the SMILES notation for (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide?

The canonical SMILES for (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide is [H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)Cc2ccc(-c3ccncc3)cc2)CC1.

What is the InChIKey of (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide?

The InChIKey is ZYWWSRVKXCWJJR-MMTMWLRQSA-N. The full InChI is InChI=1S/C31H33F2N5O4S/c1-31(8-9-31)21-42-29(30(39)36-27-17-25(32)16-26(33)18-27)28(19-34)37-12-14-38(15-13-37)43(40,41)20-22-2-4-23(5-3-22)24-6-10-35-11-7-24/h2-7,10-11,16-19,34H,8-9,12-15,20-21H2,1H3,(H,36,39)/b29-28-,34-19+.

What are the key properties of (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide?

(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide has a molecular weight of 609.70 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 88857961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).