3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide

About 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide (PubChem CID 57392574) has the molecular formula C26H35Cl2F3N8O3S and a molecular weight of 667.59 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name	3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide
PubChem CID	57392574
Molecular Formula	C26H35Cl2F3N8O3S
Molecular Weight	667.59 g/mol
Exact Mass	666.19
IUPAC Name	3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide
SMILES	CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(=O)(=O)C(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChI	InChI=1S/C26H35Cl2F3N8O3S/c1-2-19-16-38(13-14-39(19)20-7-11-37(12-8-20)15-17-3-5-18(27)6-4-17)24-22(28)35-21(23(32)36-24)25(40)33-9-10-34-43(41,42)26(29,30)31/h3-6,19-20,34H,2,7-16H2,1H3,(H2,32,36)(H,33,40)/t19-/m0/s1
InChIKey	UYKYUPJVTLDNOT-IBGZPJMESA-N
XLogP	3.10
TPSA	136.79 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide (CID 57392574) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(=O)(=O)C(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide?

The InChIKey is UYKYUPJVTLDNOT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35Cl2F3N8O3S/c1-2-19-16-38(13-14-39(19)20-7-11-37(12-8-20)15-17-3-5-18(27)6-4-17)24-22(28)35-21(23(32)36-24)25(40)33-9-10-34-43(41,42)26(29,30)31/h3-6,19-20,34H,2,7-16H2,1H3,(H2,32,36)(H,33,40)/t19-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide has a molecular weight of 667.59 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(trifluoromethylsulfonylamino)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 57392574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).