4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide

C22H28F3N5O2 — CID 137288590

IUPAC4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESCC(C)NC(c1ccc(/N=C(\N)c2c(NC3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C22H28F3N5O2/c1-13(2)28-19(22(23,24)25)14-5-7-15(8-6-14)30-20(26)18-17(9-10-27-21(18)31)29-16-4-3-11-32-12-16/h5-10,13,16,19,28H,3-4,11-12H2,1-2H3,(H2,26,30)(H2,27,29,31)
InChIKeyKITDBAGEJOCPMH-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.60
Rot. Bonds7

About 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide

4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137288590) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137288590
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESCC(C)NC(c1ccc(/N=C(\N)c2c(NC3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C22H28F3N5O2/c1-13(2)28-19(22(23,24)25)14-5-7-15(8-6-14)30-20(26)18-17(9-10-27-21(18)31)29-16-4-3-11-32-12-16/h5-10,13,16,19,28H,3-4,11-12H2,1-2H3,(H2,26,30)(H2,27,29,31)
InChIKeyKITDBAGEJOCPMH-UHFFFAOYSA-N
XLogP3.60
TPSA104.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.60
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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Related Compounds

US10829487, Example I-113
CID 138751036
US20240051956, Example 16
CID 164555173
1-acetyl-N'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121432430
1-acetyl-N'-[4-[(Z)-1-amino-2-(methylamino)ethenyl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132152909
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
4-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282005
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282015

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (CID 137288590) is 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide is CC(C)NC(c1ccc(/N=C(\N)c2c(NC3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is KITDBAGEJOCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-13(2)28-19(22(23,24)25)14-5-7-15(8-6-14)30-20(26)18-17(9-10-27-21(18)31)29-16-4-3-11-32-12-16/h5-10,13,16,19,28H,3-4,11-12H2,1-2H3,(H2,26,30)(H2,27,29,31).
What are the key properties of 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 451.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).