[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate

C22H23ClFN5O6S — CID 159401140

IUPAC[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cc(F)cc(Cl)c3)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23ClFN5O6S/c23-15-3-12(4-16(24)7-15)9-29-2-1-18(28-29)22(32)17-8-26-11-27-19(17)6-13-5-14(21(31)20(13)30)10-35-36(25,33)34/h1-4,7-8,11,13-14,20-21,30-31H,5-6,9-10H2,(H2,25,33,34)/t13-,14+,20-,21+/m0/s1
InChIKeyPBEFPTPWZSULBY-GDMOEJLQSA-N
MW539.97 g/mol
LogP0.87
Rot. Bonds9

About [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 159401140) has the molecular formula C22H23ClFN5O6S and a molecular weight of 539.97 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID159401140
Molecular FormulaC22H23ClFN5O6S
Molecular Weight539.97 g/mol
Exact Mass539.10
IUPAC Name[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cc(F)cc(Cl)c3)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23ClFN5O6S/c23-15-3-12(4-16(24)7-15)9-29-2-1-18(28-29)22(32)17-8-26-11-27-19(17)6-13-5-14(21(31)20(13)30)10-35-36(25,33)34/h1-4,7-8,11,13-14,20-21,30-31H,5-6,9-10H2,(H2,25,33,34)/t13-,14+,20-,21+/m0/s1
InChIKeyPBEFPTPWZSULBY-GDMOEJLQSA-N
XLogP0.87
TPSA170.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.97
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 160755235
[(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-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468713
[(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 159729764
[3-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123527015
[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[(1R,2S,4R)-4-[[5-[1-[(3-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[(3,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 160667975
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770013
[(1R,2R,3S,4S)-4-[[5-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[1-[(3-chlorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4S)-4-[[5-[5-chloro-1-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]methyl]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 158748971
[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 144770227

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 159401140) is [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cc(F)cc(Cl)c3)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is PBEFPTPWZSULBY-GDMOEJLQSA-N. The full InChI is InChI=1S/C22H23ClFN5O6S/c23-15-3-12(4-16(24)7-15)9-29-2-1-18(28-29)22(32)17-8-26-11-27-19(17)6-13-5-14(21(31)20(13)30)10-35-36(25,33)34/h1-4,7-8,11,13-14,20-21,30-31H,5-6,9-10H2,(H2,25,33,34)/t13-,14+,20-,21+/m0/s1.
What are the key properties of [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 539.97 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 159401140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).