N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide

C24H28ClFN6O — CID 137282204

About N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide

N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282204) has the molecular formula C24H28ClFN6O and a molecular weight of 470.98 g/mol. Its IUPAC name is N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 137282204
• Molecular Formula: C24H28ClFN6O
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.20
• IUPAC Name: N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: C[C@H](N[C@@H]1CC[C@H](Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(Cl)c(F)c2)[C@@H](C#N)C1)C1CC1
• InChI: InChI=1S/C24H28ClFN6O/c1-13(14-2-3-14)30-16-5-7-20(15(10-16)12-27)32-21-8-9-29-24(33)22(21)23(28)31-17-4-6-18(25)19(26)11-17/h4,6,8-9,11,13-16,20,30H,2-3,5,7,10H2,1H3,(H2,28,31)(H2,29,32,33)/t13-,15+,16+,20-/m0/s1
• InChIKey: RZHYXLXBARXAMH-MNFOOTCESA-N
• XLogP: 4.07
• TPSA: 119.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 137282204) is N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is C[C@H](N[C@@H]1CC[C@H](Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(Cl)c(F)c2)[C@@H](C#N)C1)C1CC1.

What is the InChIKey of N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is RZHYXLXBARXAMH-MNFOOTCESA-N. The full InChI is InChI=1S/C24H28ClFN6O/c1-13(14-2-3-14)30-16-5-7-20(15(10-16)12-27)32-21-8-9-29-24(33)22(21)23(28)31-17-4-6-18(25)19(26)11-17/h4,6,8-9,11,13-16,20,30H,2-3,5,7,10H2,1H3,(H2,28,31)(H2,29,32,33)/t13-,15+,16+,20-/m0/s1.

What are the key properties of N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 470.98 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).