[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate

C22H22F4N6O6S — CID 150552515

IUPAC[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(C(F)(F)F)c(F)c3)n2)[C@H](O)[C@H]1O
InChIInChI=1S/C22H22F4N6O6S/c1-27-39(36,37)38-17-7-16(19(34)20(17)35)30-21-12(8-28-10-29-21)18(33)15-4-5-32(31-15)9-11-2-3-13(14(23)6-11)22(24,25)26/h2-6,8,10,16-17,19-20,27,34-35H,7,9H2,1H3,(H,28,29,30)/t16-,17-,19+,20+/m1/s1
InChIKeyIIEDKIDZMXAGEC-JYBIWHBTSA-N
MW574.51 g/mol
LogP0.87
Rot. Bonds9

About [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate

[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate (PubChem CID 150552515) has the molecular formula C22H22F4N6O6S and a molecular weight of 574.51 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
PubChem CID150552515
Molecular FormulaC22H22F4N6O6S
Molecular Weight574.51 g/mol
Exact Mass574.13
IUPAC Name[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(C(F)(F)F)c(F)c3)n2)[C@H](O)[C@H]1O
InChIInChI=1S/C22H22F4N6O6S/c1-27-39(36,37)38-17-7-16(19(34)20(17)35)30-21-12(8-28-10-29-21)18(33)15-4-5-32(31-15)9-11-2-3-13(14(23)6-11)22(24,25)26/h2-6,8,10,16-17,19-20,27,34-35H,7,9H2,1H3,(H,28,29,30)/t16-,17-,19+,20+/m1/s1
InChIKeyIIEDKIDZMXAGEC-JYBIWHBTSA-N
XLogP0.87
TPSA168.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate with MolForge

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Related Compounds

[(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
CID 151555633
[(1R,2S,4R)-4-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151368323
[(1R,2S,4R)-4-[[5-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 150053249
[(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151384274
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150864774
[(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-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151168692
[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 151514052
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770013
[(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468713
[(1R,2S,4R)-4-[[5-[1-[(4-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469618
[(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 150198034

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate (CID 150552515) is [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(C(F)(F)F)c(F)c3)n2)[C@H](O)[C@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate?
The InChIKey is IIEDKIDZMXAGEC-JYBIWHBTSA-N. The full InChI is InChI=1S/C22H22F4N6O6S/c1-27-39(36,37)38-17-7-16(19(34)20(17)35)30-21-12(8-28-10-29-21)18(33)15-4-5-32(31-15)9-11-2-3-13(14(23)6-11)22(24,25)26/h2-6,8,10,16-17,19-20,27,34-35H,7,9H2,1H3,(H,28,29,30)/t16-,17-,19+,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate?
[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate has a molecular weight of 574.51 g/mol, XLogP of 0.87, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 150552515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).