5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide

C24H31Cl2FN6O — CID 59427495

About 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide

5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide (PubChem CID 59427495) has the molecular formula C24H31Cl2FN6O and a molecular weight of 509.46 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
• PubChem CID: 59427495
• Molecular Formula: C24H31Cl2FN6O
• Molecular Weight: 509.46 g/mol
• Exact Mass: 508.19
• IUPAC Name: 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
• SMILES: CC[C@H]1CN(c2ncc(C(N)=NO)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C24H31Cl2FN6O/c1-2-19-15-32(24-21(26)11-17(13-29-24)23(28)30-34)9-10-33(19)20-5-7-31(8-6-20)14-16-3-4-18(25)12-22(16)27/h3-4,11-13,19-20,34H,2,5-10,14-15H2,1H3,(H2,28,30)/t19-/m0/s1
• InChIKey: XZAGRVGQFCMSTR-IBGZPJMESA-N
• XLogP: 4.19
• TPSA: 81.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide?

The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide (CID 59427495) is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide.

What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide?

The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide is CC[C@H]1CN(c2ncc(C(N)=NO)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide?

The InChIKey is XZAGRVGQFCMSTR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31Cl2FN6O/c1-2-19-15-32(24-21(26)11-17(13-29-24)23(28)30-34)9-10-33(19)20-5-7-31(8-6-20)14-16-3-4-18(25)12-22(16)27/h3-4,11-13,19-20,34H,2,5-10,14-15H2,1H3,(H2,28,30)/t19-/m0/s1.

What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide?

5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide has a molecular weight of 509.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide is sourced from PubChem (CID 59427495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).