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

C22H22F4N6O4S — CID 144770013

IUPAC[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(F)cc3C(F)(F)F)n2)C1
InChIInChI=1S/C22H22F4N6O4S/c23-15-3-2-14(18(8-15)22(24,25)26)10-32-6-5-19(31-32)20(33)17-9-28-12-29-21(17)30-16-4-1-13(7-16)11-36-37(27,34)35/h2-3,5-6,8-9,12-13,16H,1,4,7,10-11H2,(H2,27,34,35)(H,28,29,30)/t13-,16+/m1/s1
InChIKeyVZQUXMZNBYADEV-CJNGLKHVSA-N
MW542.52 g/mol
LogP2.91
Rot. Bonds9

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

[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144770013) has the molecular formula C22H22F4N6O4S and a molecular weight of 542.52 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID144770013
Molecular FormulaC22H22F4N6O4S
Molecular Weight542.52 g/mol
Exact Mass542.14
IUPAC Name[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(F)cc3C(F)(F)F)n2)C1
InChIInChI=1S/C22H22F4N6O4S/c23-15-3-2-14(18(8-15)22(24,25)26)10-32-6-5-19(31-32)20(33)17-9-28-12-29-21(17)30-16-4-1-13(7-16)11-36-37(27,34)35/h2-3,5-6,8-9,12-13,16H,1,4,7,10-11H2,(H2,27,34,35)(H,28,29,30)/t13-,16+/m1/s1
InChIKeyVZQUXMZNBYADEV-CJNGLKHVSA-N
XLogP2.91
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[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-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468713
[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770222
[(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-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151368323
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 123722009
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770030
[(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,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 144770013) is [(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(F)cc3C(F)(F)F)n2)C1.
What is the InChIKey of [(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is VZQUXMZNBYADEV-CJNGLKHVSA-N. The full InChI is InChI=1S/C22H22F4N6O4S/c23-15-3-2-14(18(8-15)22(24,25)26)10-32-6-5-19(31-32)20(33)17-9-28-12-29-21(17)30-16-4-1-13(7-16)11-36-37(27,34)35/h2-3,5-6,8-9,12-13,16H,1,4,7,10-11H2,(H2,27,34,35)(H,28,29,30)/t13-,16+/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 542.52 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144770013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).