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

C23H27F3N6O2 — CID 144713483

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

4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144713483) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
• PubChem CID: 144713483
• Molecular Formula: C23H27F3N6O2
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.21
• IUPAC Name: 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
• SMILES: CC(C)NC(c1ccc(/N=C(\N)c2c(N[C@H]3COCCC3C#N)cc[nH]c2=O)cc1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N6O2/c1-13(2)30-20(23(24,25)26)14-3-5-16(6-4-14)31-21(28)19-17(7-9-29-22(19)33)32-18-12-34-10-8-15(18)11-27/h3-7,9,13,15,18,20,30H,8,10,12H2,1-2H3,(H2,28,31)(H2,29,32,33)/t15?,18-,20?/m0/s1
• InChIKey: DORISWZESKBDMQ-VDUSKEEQSA-N
• XLogP: 3.35
• TPSA: 128.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	3.35
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?

The IUPAC name of 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (CID 144713483) is 4-[[(3R)-4-cyanooxan-3-yl]amino]-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-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?

The canonical SMILES for 4-[[(3R)-4-cyanooxan-3-yl]amino]-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(N[C@H]3COCCC3C#N)cc[nH]c2=O)cc1)C(F)(F)F.

What is the InChIKey of 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?

The InChIKey is DORISWZESKBDMQ-VDUSKEEQSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-13(2)30-20(23(24,25)26)14-3-5-16(6-4-14)31-21(28)19-17(7-9-29-22(19)33)32-18-12-34-10-8-15(18)11-27/h3-7,9,13,15,18,20,30H,8,10,12H2,1-2H3,(H2,28,31)(H2,29,32,33)/t15?,18-,20?/m0/s1.

What are the key properties of 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?

4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 476.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-4-cyanooxan-3-yl]amino]-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).