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

C22H27F2N5O3S — CID 137282115

IUPACN'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
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
InChIInChI=1S/C22H27F2N5O3S/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/h5-10,16-17H,4,11-12H2,1-3H3,(H2,25,28)(H2,27,29,30)/t16-,17-/m0/s1
InChIKeyWKRHLNOKCJONPL-IRXDYDNUSA-N
MW479.55 g/mol
LogP3.26
Rot. Bonds6

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

N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282115) has the molecular formula C22H27F2N5O3S and a molecular weight of 479.55 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.

Molecular Properties

Compound NameN'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282115
Molecular FormulaC22H27F2N5O3S
Molecular Weight479.55 g/mol
Exact Mass479.18
IUPAC NameN'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
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
InChIInChI=1S/C22H27F2N5O3S/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/h5-10,16-17H,4,11-12H2,1-3H3,(H2,25,28)(H2,27,29,30)/t16-,17-/m0/s1
InChIKeyWKRHLNOKCJONPL-IRXDYDNUSA-N
XLogP3.26
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.26
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,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176662
(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-[[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
tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288510
4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide
CID 137310250
(E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556325
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide;ethane
CID 144713103

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?
The IUPAC name of N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 137282115) is N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.
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?
The canonical SMILES for N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide 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.
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?
The InChIKey is WKRHLNOKCJONPL-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27F2N5O3S/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/h5-10,16-17H,4,11-12H2,1-3H3,(H2,25,28)(H2,27,29,30)/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?
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 479.55 g/mol, XLogP of 3.26, 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 is sourced from PubChem (CID 137282115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).