[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone

C22H21F4N5O3S — CID 144769996

IUPAC[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(Cc2cccc(OC(F)(F)F)c2)n1)c1cncnc1NC1CC(CSO)CC1F
InChIInChI=1S/C22H21F4N5O3S/c23-17-7-14(11-35-33)8-19(17)29-21-16(9-27-12-28-21)20(32)18-4-5-31(30-18)10-13-2-1-3-15(6-13)34-22(24,25)26/h1-6,9,12,14,17,19,33H,7-8,10-11H2,(H,27,28,29)
InChIKeyMHJBRHFUKVACPF-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.59
Rot. Bonds9

About [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone

[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone (PubChem CID 144769996) has the molecular formula C22H21F4N5O3S and a molecular weight of 511.50 g/mol. Its IUPAC name is [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone
PubChem CID144769996
Molecular FormulaC22H21F4N5O3S
Molecular Weight511.50 g/mol
Exact Mass511.13
IUPAC Name[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(Cc2cccc(OC(F)(F)F)c2)n1)c1cncnc1NC1CC(CSO)CC1F
InChIInChI=1S/C22H21F4N5O3S/c23-17-7-14(11-35-33)8-19(17)29-21-16(9-27-12-28-21)20(32)18-4-5-31(30-18)10-13-2-1-3-15(6-13)34-22(24,25)26/h1-6,9,12,14,17,19,33H,7-8,10-11H2,(H,27,28,29)
InChIKeyMHJBRHFUKVACPF-UHFFFAOYSA-N
XLogP4.59
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123929776
[5-chloro-1-[(3-methylphenyl)methyl]pyrrol-3-yl]-[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
CID 144770306
[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 123722009
[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,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
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770222
[(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)-2-hydroxy-4-[[5-[1-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150864774
[1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 129320033
[(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
[3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123453985

Frequently Asked Questions

What is the IUPAC name of [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone (CID 144769996) is [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone is O=C(c1ccn(Cc2cccc(OC(F)(F)F)c2)n1)c1cncnc1NC1CC(CSO)CC1F.
What is the InChIKey of [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone?
The InChIKey is MHJBRHFUKVACPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O3S/c23-17-7-14(11-35-33)8-19(17)29-21-16(9-27-12-28-21)20(32)18-4-5-31(30-18)10-13-2-1-3-15(6-13)34-22(24,25)26/h1-6,9,12,14,17,19,33H,7-8,10-11H2,(H,27,28,29).
What are the key properties of [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone?
[4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone has a molecular weight of 511.50 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-fluoro-4-(hydroxysulfanylmethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 144769996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).