[3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C25H28FN7O5S — CID 123929776

About [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 123929776) has the molecular formula C25H28FN7O5S and a molecular weight of 557.61 g/mol. Its IUPAC name is [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 123929776
• Molecular Formula: C25H28FN7O5S
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.19
• IUPAC Name: [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: C=CC(=O)N(C)c1cccc(Cn2ccc(C(=O)c3cncnc3NC3CC(COS(N)(=O)=O)CC3F)n2)c1
• InChI: InChI=1S/C25H28FN7O5S/c1-3-23(34)32(2)18-6-4-5-16(9-18)13-33-8-7-21(31-33)24(35)19-12-28-15-29-25(19)30-22-11-17(10-20(22)26)14-38-39(27,36)37/h3-9,12,15,17,20,22H,1,10-11,13-14H2,2H3,(H2,27,36,37)(H,28,29,30)
• InChIKey: XCPBENPZGGBSNP-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 162.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 123929776) is [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is C=CC(=O)N(C)c1cccc(Cn2ccc(C(=O)c3cncnc3NC3CC(COS(N)(=O)=O)CC3F)n2)c1.

What is the InChIKey of [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is XCPBENPZGGBSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O5S/c1-3-23(34)32(2)18-6-4-5-16(9-18)13-33-8-7-21(31-33)24(35)19-12-28-15-29-25(19)30-22-11-17(10-20(22)26)14-38-39(27,36)37/h3-9,12,15,17,20,22H,1,10-11,13-14H2,2H3,(H2,27,36,37)(H,28,29,30).

What are the key properties of [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 557.61 g/mol, XLogP of 1.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 123929776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).