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

IUPAC5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
SMILESCC[C@H]1CN(c2ncc(C(N)=NO)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=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
InChIKeyXZAGRVGQFCMSTR-IBGZPJMESA-N
MW509.46 g/mol
LogP4.19
Rot. Bonds6

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 Name5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
PubChem CID59427495
Molecular FormulaC24H31Cl2FN6O
Molecular Weight509.46 g/mol
Exact Mass508.19
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
SMILESCC[C@H]1CN(c2ncc(C(N)=NO)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=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
InChIKeyXZAGRVGQFCMSTR-IBGZPJMESA-N
XLogP4.19
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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).