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

C23H29F4N5O2 — CID 137288773

IUPACN'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)NC(c1ccc(/N=C(\N)c2c(NC3CCOCC3F)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C23H29F4N5O2/c1-22(2,3)32-19(23(25,26)27)13-4-6-14(7-5-13)30-20(28)18-17(8-10-29-21(18)33)31-16-9-11-34-12-15(16)24/h4-8,10,15-16,19,32H,9,11-12H2,1-3H3,(H2,28,30)(H2,29,31,33)
InChIKeyXIOUOQMGVWDHOH-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.94
Rot. Bonds6

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

N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288773) has the molecular formula C23H29F4N5O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288773
Molecular FormulaC23H29F4N5O2
Molecular Weight483.51 g/mol
Exact Mass483.23
IUPAC NameN'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)(C)NC(c1ccc(/N=C(\N)c2c(NC3CCOCC3F)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C23H29F4N5O2/c1-22(2,3)32-19(23(25,26)27)13-4-6-14(7-5-13)30-20(28)18-17(8-10-29-21(18)33)31-16-9-11-34-12-15(16)24/h4-8,10,15-16,19,32H,9,11-12H2,1-3H3,(H2,28,30)(H2,29,31,33)
InChIKeyXIOUOQMGVWDHOH-UHFFFAOYSA-N
XLogP3.94
TPSA104.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.94
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288773) is N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(C)NC(c1ccc(/N=C(\N)c2c(NC3CCOCC3F)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is XIOUOQMGVWDHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N5O2/c1-22(2,3)32-19(23(25,26)27)13-4-6-14(7-5-13)30-20(28)18-17(8-10-29-21(18)33)31-16-9-11-34-12-15(16)24/h4-8,10,15-16,19,32H,9,11-12H2,1-3H3,(H2,28,30)(H2,29,31,33).
What are the key properties of N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide?
N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 483.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).