4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C18H22F3N5O — CID 137288582

IUPAC4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)NC(c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C18H22F3N5O/c1-17(2,3)26-14(18(19,20)21)10-4-6-11(7-5-10)25-15(23)13-12(22)8-9-24-16(13)27/h4-9,14,26H,1-3H3,(H2,23,25)(H3,22,24,27)
InChIKeyPSSFILPWYWMNKH-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.99
Rot. Bonds4

About 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288582) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288582
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)NC(c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C18H22F3N5O/c1-17(2,3)26-14(18(19,20)21)10-4-6-11(7-5-10)25-15(23)13-12(22)8-9-24-16(13)27/h4-9,14,26H,1-3H3,(H2,23,25)(H3,22,24,27)
InChIKeyPSSFILPWYWMNKH-UHFFFAOYSA-N
XLogP2.99
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-(4-Aminophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920174
9-Methyl-2-[[4-(trifluoromethyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 96451803
2-[5-Amino-2-(4-aminophenyl)-6-oxo-1,6-dihydro-1-pyrimidinyl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide
CID 19787880
1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373065
1-acetyl-N'-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373496
1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide
CID 129091324
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide
CID 137028873

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288582) is 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(C)NC(c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is PSSFILPWYWMNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-17(2,3)26-14(18(19,20)21)10-4-6-11(7-5-10)25-15(23)13-12(22)8-9-24-16(13)27/h4-9,14,26H,1-3H3,(H2,23,25)(H3,22,24,27).
What are the key properties of 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 381.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).