N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane

C24H33F2N5O3S — CID 144713103

IUPACN'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane
SMILESC=N[C@H]1CC(F)(F)C[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(S(=O)(=O)C(C)(C)C)cc1.CC
InChIInChI=1S/C22H27F2N5O3S.C2H6/c1-21(2,3)33(31,32)14-7-5-13(6-8-14)28-19(25)18-15(9-10-27-20(18)30)29-17-12-22(23,24)11-16(17)26-4;1-2/h5-10,16-17H,4,11-12H2,1-3H3,(H2,25,28)(H2,27,29,30);1-2H3/t16-,17-;/m0./s1
InChIKeyQPKFUUUEYNQNOH-QJHJCNPRSA-N
MW509.62 g/mol
LogP4.29
Rot. Bonds6

About N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane

N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane (PubChem CID 144713103) has the molecular formula C24H33F2N5O3S and a molecular weight of 509.62 g/mol. Its IUPAC name is N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane.

Molecular Properties

Compound NameN'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane
PubChem CID144713103
Molecular FormulaC24H33F2N5O3S
Molecular Weight509.62 g/mol
Exact Mass509.23
IUPAC NameN'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane
SMILESC=N[C@H]1CC(F)(F)C[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(S(=O)(=O)C(C)(C)C)cc1.CC
InChIInChI=1S/C22H27F2N5O3S.C2H6/c1-21(2,3)33(31,32)14-7-5-13(6-8-14)28-19(25)18-15(9-10-27-20(18)30)29-17-12-22(23,24)11-16(17)26-4;1-2/h5-10,16-17H,4,11-12H2,1-3H3,(H2,25,28)(H2,27,29,30);1-2H3/t16-,17-;/m0./s1
InChIKeyQPKFUUUEYNQNOH-QJHJCNPRSA-N
XLogP4.29
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176674
(E)-3-[[(2S)-5-(2-methylsulfonylethylamino)heptan-2-yl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176705
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176744
(E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176789
(E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176809
(E)-3-[[4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176818
(E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176863
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282113
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282115
4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide
CID 137310250
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556160
(E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556325

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane?
The IUPAC name of N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane (CID 144713103) is N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane.
What is the SMILES notation for N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane?
The canonical SMILES for N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane is C=N[C@H]1CC(F)(F)C[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(S(=O)(=O)C(C)(C)C)cc1.CC.
What is the InChIKey of N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane?
The InChIKey is QPKFUUUEYNQNOH-QJHJCNPRSA-N. The full InChI is InChI=1S/C22H27F2N5O3S.C2H6/c1-21(2,3)33(31,32)14-7-5-13(6-8-14)28-19(25)18-15(9-10-27-20(18)30)29-17-12-22(23,24)11-16(17)26-4;1-2/h5-10,16-17H,4,11-12H2,1-3H3,(H2,25,28)(H2,27,29,30);1-2H3/t16-,17-;/m0./s1.
What are the key properties of N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane?
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane has a molecular weight of 509.62 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane is sourced from PubChem (CID 144713103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).