[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

C23H23F3N4O6S3 — CID 150675785

IUPAC[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([S@@](=O)c3cccc(C(F)(F)F)c3)c(C)s2)C[C@@H]1O
InChIInChI=1S/C23H23F3N4O6S3/c1-12-20(38(33)15-5-3-4-13(6-15)23(24,25)26)9-19(37-12)21(32)16-10-28-11-29-22(16)30-14-7-17(31)18(8-14)36-39(34,35)27-2/h3-6,9-11,14,17-18,27,31H,7-8H2,1-2H3,(H,28,29,30)/t14-,17+,18-,38+/m1/s1
InChIKeyJGWBLOOIOSUTGQ-MZDTYZIESA-N
MW604.65 g/mol
LogP3.05
Rot. Bonds9

About [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (PubChem CID 150675785) has the molecular formula C23H23F3N4O6S3 and a molecular weight of 604.65 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
PubChem CID150675785
Molecular FormulaC23H23F3N4O6S3
Molecular Weight604.65 g/mol
Exact Mass604.07
IUPAC Name[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([S@@](=O)c3cccc(C(F)(F)F)c3)c(C)s2)C[C@@H]1O
InChIInChI=1S/C23H23F3N4O6S3/c1-12-20(38(33)15-5-3-4-13(6-15)23(24,25)26)9-19(37-12)21(32)16-10-28-11-29-22(16)30-14-7-17(31)18(8-14)36-39(34,35)27-2/h3-6,9-11,14,17-18,27,31H,7-8H2,1-2H3,(H,28,29,30)/t14-,17+,18-,38+/m1/s1
InChIKeyJGWBLOOIOSUTGQ-MZDTYZIESA-N
XLogP3.05
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate with MolForge

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Related Compounds

[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118647782
[(1R,3S)-3-[[5-[5-methyl-4-[3-(trifluoromethyl)phenyl]sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354463
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150368119
[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151898676
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647693
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 152588188
[(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151236426
[(1R,2S,4R)-4-[[5-[4-[(1S)-5-chloro-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151769579
[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid
CID 174058111
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(1S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118647734
[(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151948773
[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151356212

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (CID 150675785) is [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([S@@](=O)c3cccc(C(F)(F)F)c3)c(C)s2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?
The InChIKey is JGWBLOOIOSUTGQ-MZDTYZIESA-N. The full InChI is InChI=1S/C23H23F3N4O6S3/c1-12-20(38(33)15-5-3-4-13(6-15)23(24,25)26)9-19(37-12)21(32)16-10-28-11-29-22(16)30-14-7-17(31)18(8-14)36-39(34,35)27-2/h3-6,9-11,14,17-18,27,31H,7-8H2,1-2H3,(H,28,29,30)/t14-,17+,18-,38+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate has a molecular weight of 604.65 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is sourced from PubChem (CID 150675785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).