4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide

C21H24F3N5O3S — CID 137310250

IUPAC4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(S(=O)(=O)N2CCC(C(F)(F)F)C2)cc1)c1c(NCC2CC2)cc[nH]c1=O
InChIInChI=1S/C21H24F3N5O3S/c22-21(23,24)14-8-10-29(12-14)33(31,32)16-5-3-15(4-6-16)28-19(25)18-17(7-9-26-20(18)30)27-11-13-1-2-13/h3-7,9,13-14H,1-2,8,10-12H2,(H2,25,28)(H2,26,27,30)
InChIKeyDLULECSRYZTLRQ-UHFFFAOYSA-N
MW483.52 g/mol
LogP2.81
Rot. Bonds7

About 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide

4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137310250) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide
PubChem CID137310250
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(S(=O)(=O)N2CCC(C(F)(F)F)C2)cc1)c1c(NCC2CC2)cc[nH]c1=O
InChIInChI=1S/C21H24F3N5O3S/c22-21(23,24)14-8-10-29(12-14)33(31,32)16-5-3-15(4-6-16)28-19(25)18-17(7-9-26-20(18)30)27-11-13-1-2-13/h3-7,9,13-14H,1-2,8,10-12H2,(H2,25,28)(H2,26,27,30)
InChIKeyDLULECSRYZTLRQ-UHFFFAOYSA-N
XLogP2.81
TPSA120.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-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
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282115
4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288564
4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288638
4-amino-N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288749
(E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556325
N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 144712838
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 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide (CID 137310250) is 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc(S(=O)(=O)N2CCC(C(F)(F)F)C2)cc1)c1c(NCC2CC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is DLULECSRYZTLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c22-21(23,24)14-8-10-29(12-14)33(31,32)16-5-3-15(4-6-16)28-19(25)18-17(7-9-26-20(18)30)27-11-13-1-2-13/h3-7,9,13-14H,1-2,8,10-12H2,(H2,25,28)(H2,26,27,30).
What are the key properties of 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide?
4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 483.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137310250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).