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

C25H33F3N6O2 — CID 144713414

IUPAC4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile
SMILESCC(C)(C)NC(c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F.N#CCC1CCOCC1
InChIInChI=1S/C18H22F3N5O.C7H11NO/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;8-4-1-7-2-5-9-6-3-7/h4-9,14,26H,1-3H3,(H2,23,25)(H3,22,24,27);7H,1-3,5-6H2
InChIKeyRGUNPEMXVNQKRT-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.31
Rot. Bonds5

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

4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile (PubChem CID 144713414) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile.

Molecular Properties

Compound Name4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile
PubChem CID144713414
Molecular FormulaC25H33F3N6O2
Molecular Weight506.57 g/mol
Exact Mass506.26
IUPAC Name4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile
SMILESCC(C)(C)NC(c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F.N#CCC1CCOCC1
InChIInChI=1S/C18H22F3N5O.C7H11NO/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;8-4-1-7-2-5-9-6-3-7/h4-9,14,26H,1-3H3,(H2,23,25)(H3,22,24,27);7H,1-3,5-6H2
InChIKeyRGUNPEMXVNQKRT-UHFFFAOYSA-N
XLogP4.31
TPSA142.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.31
H-Bond Donors ≤ 54
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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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;2-(oxan-4-yl)acetonitrile?
The IUPAC name of 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile (CID 144713414) is 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile.
What is the SMILES notation for 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile?
The canonical SMILES for 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile is CC(C)(C)NC(c1ccc(/N=C(\N)c2c(N)cc[nH]c2=O)cc1)C(F)(F)F.N#CCC1CCOCC1.
What is the InChIKey of 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile?
The InChIKey is RGUNPEMXVNQKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O.C7H11NO/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;8-4-1-7-2-5-9-6-3-7/h4-9,14,26H,1-3H3,(H2,23,25)(H3,22,24,27);7H,1-3,5-6H2.
What are the key properties of 4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile?
4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide;2-(oxan-4-yl)acetonitrile has a molecular weight of 506.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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;2-(oxan-4-yl)acetonitrile is sourced from PubChem (CID 144713414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).