[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid

C23H24F3N5O6S3 — CID 175162507

IUPAC[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
SMILESCc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)C2)cc1[C@H]1OCCc2sc(C(F)(F)F)nc21
InChIInChI=1S/C23H24F3N5O6S3/c1-10-13(20-18-16(2-3-37-20)39-22(31-18)23(24,25)26)6-17(38-10)19(33)14-8-27-9-28-21(14)30-12-4-11(15(32)5-12)7-29-40(34,35)36/h6,8-9,11-12,15,20,29,32H,2-5,7H2,1H3,(H,27,28,30)(H,34,35,36)/t11-,12-,15+,20-/m1/s1
InChIKeyULIWERJQMSRDFK-GXSFCPCLSA-N
MW619.67 g/mol
LogP3.16
Rot. Bonds8

About [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid

[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid (PubChem CID 175162507) has the molecular formula C23H24F3N5O6S3 and a molecular weight of 619.67 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid.

Molecular Properties

Compound Name[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
PubChem CID175162507
Molecular FormulaC23H24F3N5O6S3
Molecular Weight619.67 g/mol
Exact Mass619.08
IUPAC Name[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
SMILESCc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)C2)cc1[C@H]1OCCc2sc(C(F)(F)F)nc21
InChIInChI=1S/C23H24F3N5O6S3/c1-10-13(20-18-16(2-3-37-20)39-22(31-18)23(24,25)26)6-17(38-10)19(33)14-8-27-9-28-21(14)30-12-4-11(15(32)5-12)7-29-40(34,35)36/h6,8-9,11-12,15,20,29,32H,2-5,7H2,1H3,(H,27,28,30)(H,34,35,36)/t11-,12-,15+,20-/m1/s1
InChIKeyULIWERJQMSRDFK-GXSFCPCLSA-N
XLogP3.16
TPSA163.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?
The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid (CID 175162507) is [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid.
What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?
The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid is Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)C2)cc1[C@H]1OCCc2sc(C(F)(F)F)nc21.
What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?
The InChIKey is ULIWERJQMSRDFK-GXSFCPCLSA-N. The full InChI is InChI=1S/C23H24F3N5O6S3/c1-10-13(20-18-16(2-3-37-20)39-22(31-18)23(24,25)26)6-17(38-10)19(33)14-8-27-9-28-21(14)30-12-4-11(15(32)5-12)7-29-40(34,35)36/h6,8-9,11-12,15,20,29,32H,2-5,7H2,1H3,(H,27,28,30)(H,34,35,36)/t11-,12-,15+,20-/m1/s1.
What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid?
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid has a molecular weight of 619.67 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid is sourced from PubChem (CID 175162507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).