[(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C21H22F2N6O5S — CID 90468713

About [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 90468713) has the molecular formula C21H22F2N6O5S and a molecular weight of 508.51 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 90468713
• Molecular Formula: C21H22F2N6O5S
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.13
• IUPAC Name: [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(F)cc3F)n2)C[C@@H]1O
• InChI: InChI=1S/C21H22F2N6O5S/c22-14-2-1-12(17(23)6-14)9-29-4-3-18(28-29)20(31)16-8-25-11-26-21(16)27-15-5-13(19(30)7-15)10-34-35(24,32)33/h1-4,6,8,11,13,15,19,30H,5,7,9-10H2,(H2,24,32,33)(H,25,26,27)/t13-,15-,19+/m1/s1
• InChIKey: SJUNARTVFBSDLK-MUKKUYKPSA-N
• XLogP: 1.00
• TPSA: 162.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 90468713) is [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(F)cc3F)n2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is SJUNARTVFBSDLK-MUKKUYKPSA-N. The full InChI is InChI=1S/C21H22F2N6O5S/c22-14-2-1-12(17(23)6-14)9-29-4-3-18(28-29)20(31)16-8-25-11-26-21(16)27-15-5-13(19(30)7-15)10-34-35(24,32)33/h1-4,6,8,11,13,15,19,30H,5,7,9-10H2,(H2,24,32,33)(H,25,26,27)/t13-,15-,19+/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 508.51 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 90468713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).