4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide

C23H28F3N5O2 — CID 137288585

IUPAC4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C(N2CCCC2)C(F)(F)F)cc1)c1c(N[C@@H]2CCCOC2)cc[nH]c1=O
InChIInChI=1S/C23H28F3N5O2/c24-23(25,26)20(31-11-1-2-12-31)15-5-7-16(8-6-15)30-21(27)19-18(9-10-28-22(19)32)29-17-4-3-13-33-14-17/h5-10,17,20H,1-4,11-14H2,(H2,27,30)(H2,28,29,32)/t17-,20?/m1/s1
InChIKeyDPZIBJMKRHMTIH-DIAVIDTQSA-N
MW463.50 g/mol
LogP3.70
Rot. Bonds6

About 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide

4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137288585) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137288585
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Name4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C(N2CCCC2)C(F)(F)F)cc1)c1c(N[C@@H]2CCCOC2)cc[nH]c1=O
InChIInChI=1S/C23H28F3N5O2/c24-23(25,26)20(31-11-1-2-12-31)15-5-7-16(8-6-15)30-21(27)19-18(9-10-28-22(19)32)29-17-4-3-13-33-14-17/h5-10,17,20H,1-4,11-14H2,(H2,27,30)(H2,28,29,32)/t17-,20?/m1/s1
InChIKeyDPZIBJMKRHMTIH-DIAVIDTQSA-N
XLogP3.70
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide with MolForge

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Related Compounds

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'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
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
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-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282046
4-(cyclohexylamino)-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282074

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 137288585) is 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc(C(N2CCCC2)C(F)(F)F)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-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is DPZIBJMKRHMTIH-DIAVIDTQSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c24-23(25,26)20(31-11-1-2-12-31)15-5-7-16(8-6-15)30-21(27)19-18(9-10-28-22(19)32)29-17-4-3-13-33-14-17/h5-10,17,20H,1-4,11-14H2,(H2,27,30)(H2,28,29,32)/t17-,20?/m1/s1.
What are the key properties of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide?
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 463.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).