4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide

C21H23F3N4O2 — CID 137288768

IUPAC4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C2(C(F)(F)F)CC2)cc1)c1c(N[C@@H]2CCCOC2)cc[nH]c1=O
InChIInChI=1S/C21H23F3N4O2/c22-21(23,24)20(8-9-20)13-3-5-14(6-4-13)28-18(25)17-16(7-10-26-19(17)29)27-15-2-1-11-30-12-15/h3-7,10,15H,1-2,8-9,11-12H2,(H2,25,28)(H2,26,27,29)/t15-/m1/s1
InChIKeySTSJYAWEIQTNJS-OAHLLOKOSA-N
MW420.44 g/mol
LogP3.60
Rot. Bonds5

About 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide

4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137288768) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137288768
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C2(C(F)(F)F)CC2)cc1)c1c(N[C@@H]2CCCOC2)cc[nH]c1=O
InChIInChI=1S/C21H23F3N4O2/c22-21(23,24)20(8-9-20)13-3-5-14(6-4-13)28-18(25)17-16(7-10-26-19(17)29)27-15-2-1-11-30-12-15/h3-7,10,15H,1-2,8-9,11-12H2,(H2,25,28)(H2,26,27,29)/t15-/m1/s1
InChIKeySTSJYAWEIQTNJS-OAHLLOKOSA-N
XLogP3.60
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.60
H-Bond Donors ≤ 53
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

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-[(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
4-(methylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282042
4-(cyclohexylamino)-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282074
4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282075
4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282104
4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282141

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (CID 137288768) is 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc(C2(C(F)(F)F)CC2)cc1)c1c(N[C@@H]2CCCOC2)cc[nH]c1=O.
What is the InChIKey of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is STSJYAWEIQTNJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c22-21(23,24)20(8-9-20)13-3-5-14(6-4-13)28-18(25)17-16(7-10-26-19(17)29)27-15-2-1-11-30-12-15/h3-7,10,15H,1-2,8-9,11-12H2,(H2,25,28)(H2,26,27,29)/t15-/m1/s1.
What are the key properties of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 420.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).