4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide

About 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide

4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144713380) has the molecular formula C25H28F4N6O2 and a molecular weight of 520.53 g/mol. Its IUPAC name is 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name	4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID	144713380
Molecular Formula	C25H28F4N6O2
Molecular Weight	520.53 g/mol
Exact Mass	520.22
IUPAC Name	4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
SMILES	N#CC[C@@]1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc([C@]3(C(F)(F)F)CCCCN3)cc2)CCOC[C@@H]1F
InChI	InChI=1S/C25H28F4N6O2/c26-19-15-37-14-10-23(19,9-11-30)35-18-7-13-32-22(36)20(18)21(31)34-17-5-3-16(4-6-17)24(25(27,28)29)8-1-2-12-33-24/h3-7,13,19,33H,1-2,8-10,12,14-15H2,(H2,31,34)(H2,32,35,36)/t19-,23+,24-/m0/s1
InChIKey	SAQXDMMSAUNXSR-IEXUWNMDSA-N
XLogP	3.77
TPSA	128.32 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide?

The IUPAC name of 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide (CID 144713380) is 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide.

What is the SMILES notation for 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide?

The canonical SMILES for 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide is N#CC[C@@]1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc([C@]3(C(F)(F)F)CCCCN3)cc2)CCOC[C@@H]1F.

What is the InChIKey of 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide?

The InChIKey is SAQXDMMSAUNXSR-IEXUWNMDSA-N. The full InChI is InChI=1S/C25H28F4N6O2/c26-19-15-37-14-10-23(19,9-11-30)35-18-7-13-32-22(36)20(18)21(31)34-17-5-3-16(4-6-17)24(25(27,28)29)8-1-2-12-33-24/h3-7,13,19,33H,1-2,8-10,12,14-15H2,(H2,31,34)(H2,32,35,36)/t19-,23+,24-/m0/s1.

What are the key properties of 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide?

4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 520.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-[4-[(2S)-2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).