3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide

C29H33F3N8O2S — CID 145201228

IUPAC3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(SC(F)(F)F)cc5)C4)cnc3C(N)=O)cc2)CC1
InChIInChI=1S/C29H33F3N8O2S/c1-38-13-15-39(16-14-38)22-8-6-20(7-9-22)35-27-25(26(33)41)34-17-24(37-27)40-12-2-3-21(18-40)36-28(42)19-4-10-23(11-5-19)43-29(30,31)32/h4-11,17,21H,2-3,12-16,18H2,1H3,(H2,33,41)(H,35,37)(H,36,42)/t21-/m1/s1
InChIKeyKPAOLNZBILHCRW-OAQYLSRUSA-N
MW614.70 g/mol
LogP4.08
Rot. Bonds8

About 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 145201228) has the molecular formula C29H33F3N8O2S and a molecular weight of 614.70 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID145201228
Molecular FormulaC29H33F3N8O2S
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC Name3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(SC(F)(F)F)cc5)C4)cnc3C(N)=O)cc2)CC1
InChIInChI=1S/C29H33F3N8O2S/c1-38-13-15-39(16-14-38)22-8-6-20(7-9-22)35-27-25(26(33)41)34-17-24(37-27)40-12-2-3-21(18-40)36-28(42)19-4-10-23(11-5-19)43-29(30,31)32/h4-11,17,21H,2-3,12-16,18H2,1H3,(H2,33,41)(H,35,37)(H,36,42)/t21-/m1/s1
InChIKeyKPAOLNZBILHCRW-OAQYLSRUSA-N
XLogP4.08
TPSA119.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide (CID 145201228) is 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide is CN1CCN(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(SC(F)(F)F)cc5)C4)cnc3C(N)=O)cc2)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is KPAOLNZBILHCRW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33F3N8O2S/c1-38-13-15-39(16-14-38)22-8-6-20(7-9-22)35-27-25(26(33)41)34-17-24(37-27)40-12-2-3-21(18-40)36-28(42)19-4-10-23(11-5-19)43-29(30,31)32/h4-11,17,21H,2-3,12-16,18H2,1H3,(H2,33,41)(H,35,37)(H,36,42)/t21-/m1/s1.
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 614.70 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)anilino]-5-[(3R)-3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 145201228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).