[4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C22H27F3N7O5S+ — CID 123249891

About [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 123249891) has the molecular formula C22H27F3N7O5S+ and a molecular weight of 558.56 g/mol. Its IUPAC name is [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 123249891
• Molecular Formula: C22H27F3N7O5S+
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.17
• IUPAC Name: [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: Cn1c(Cn2ccc(C(=O)c3cncnc3NC3CC(O)C(COS(N)(=O)=O)C3)c2)cc(C(F)(F)F)[n+]1C
• InChI: InChI=1S/C22H26F3N7O5S/c1-30-16(7-19(31(30)2)22(23,24)25)10-32-4-3-13(9-32)20(34)17-8-27-12-28-21(17)29-15-5-14(18(33)6-15)11-37-38(26,35)36/h3-4,7-9,12,14-15,18,33H,5-6,10-11H2,1-2H3,(H2-,26,27,28,29,34,35,36)/p+1
• InChIKey: FUIXLGFKYRWDKA-UHFFFAOYSA-O
• XLogP: 0.51
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 123249891) is [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is Cn1c(Cn2ccc(C(=O)c3cncnc3NC3CC(O)C(COS(N)(=O)=O)C3)c2)cc(C(F)(F)F)[n+]1C.

What is the InChIKey of [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is FUIXLGFKYRWDKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26F3N7O5S/c1-30-16(7-19(31(30)2)22(23,24)25)10-32-4-3-13(9-32)20(34)17-8-27-12-28-21(17)29-15-5-14(18(33)6-15)11-37-38(26,35)36/h3-4,7-9,12,14-15,18,33H,5-6,10-11H2,1-2H3,(H2-,26,27,28,29,34,35,36)/p+1.

What are the key properties of [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 558.56 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[1-[[1,2-dimethyl-3-(trifluoromethyl)pyrazol-2-ium-5-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 123249891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).