[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate

C23H24F3N5O5S — CID 123722009

IUPAC[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1CCC(Nc2ccncc2C(=O)c2ccn(Cc3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C23H24F3N5O5S/c24-23(25,26)36-18-3-1-2-15(11-18)13-31-9-7-21(30-31)22(32)19-12-28-8-6-20(19)29-17-5-4-16(10-17)14-35-37(27,33)34/h1-3,6-9,11-12,16-17H,4-5,10,13-14H2,(H,28,29)(H2,27,33,34)
InChIKeyLKXLPLYTVLVTEG-UHFFFAOYSA-N
MW539.54 g/mol
LogP3.26
Rot. Bonds10

About [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate

[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate (PubChem CID 123722009) has the molecular formula C23H24F3N5O5S and a molecular weight of 539.54 g/mol. Its IUPAC name is [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
PubChem CID123722009
Molecular FormulaC23H24F3N5O5S
Molecular Weight539.54 g/mol
Exact Mass539.15
IUPAC Name[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1CCC(Nc2ccncc2C(=O)c2ccn(Cc3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C23H24F3N5O5S/c24-23(25,26)36-18-3-1-2-15(11-18)13-31-9-7-21(30-31)22(32)19-12-28-8-6-20(19)29-17-5-4-16(10-17)14-35-37(27,33)34/h1-3,6-9,11-12,16-17H,4-5,10,13-14H2,(H,28,29)(H2,27,33,34)
InChIKeyLKXLPLYTVLVTEG-UHFFFAOYSA-N
XLogP3.26
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 144770227
[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770222
[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone
CID 144769996
[3-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123527015
[(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-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[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-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144769917
[(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,2R,3R,4R)-4-[[5-[1-[1-(5-chlorofuran-2-yl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(1-phenylethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 161192355

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate (CID 123722009) is [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1CCC(Nc2ccncc2C(=O)c2ccn(Cc3cccc(OC(F)(F)F)c3)n2)C1.
What is the InChIKey of [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is LKXLPLYTVLVTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O5S/c24-23(25,26)36-18-3-1-2-15(11-18)13-31-9-7-21(30-31)22(32)19-12-28-8-6-20(19)29-17-5-4-16(10-17)14-35-37(27,33)34/h1-3,6-9,11-12,16-17H,4-5,10,13-14H2,(H,28,29)(H2,27,33,34).
What are the key properties of [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate?
[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 539.54 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 123722009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).