N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide

C25H30Cl2N6O3S — CID 139525631

IUPACN-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2cccc(Sc3cnc(N4CCC(C)(CN)CC4)c(=O)[nH]3)c2Cl)=C(Cl)C1(C)C
InChIInChI=1S/C25H30Cl2N6O3S/c1-24(2)19(27)17(23(36)32(24)4)21(34)30-14-6-5-7-15(18(14)26)37-16-12-29-20(22(35)31-16)33-10-8-25(3,13-28)9-11-33/h5-7,12H,8-11,13,28H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyCVJFGOUNTMTWOW-UHFFFAOYSA-N
MW565.53 g/mol
LogP3.82
Rot. Bonds6

About N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide

N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide (PubChem CID 139525631) has the molecular formula C25H30Cl2N6O3S and a molecular weight of 565.53 g/mol. Its IUPAC name is N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide
PubChem CID139525631
Molecular FormulaC25H30Cl2N6O3S
Molecular Weight565.53 g/mol
Exact Mass564.15
IUPAC NameN-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2cccc(Sc3cnc(N4CCC(C)(CN)CC4)c(=O)[nH]3)c2Cl)=C(Cl)C1(C)C
InChIInChI=1S/C25H30Cl2N6O3S/c1-24(2)19(27)17(23(36)32(24)4)21(34)30-14-6-5-7-15(18(14)26)37-16-12-29-20(22(35)31-16)33-10-8-25(3,13-28)9-11-33/h5-7,12H,8-11,13,28H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyCVJFGOUNTMTWOW-UHFFFAOYSA-N
XLogP3.82
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?
The IUPAC name of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide (CID 139525631) is N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?
The canonical SMILES for N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide is CN1C(=O)C(C(=O)Nc2cccc(Sc3cnc(N4CCC(C)(CN)CC4)c(=O)[nH]3)c2Cl)=C(Cl)C1(C)C.
What is the InChIKey of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?
The InChIKey is CVJFGOUNTMTWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O3S/c1-24(2)19(27)17(23(36)32(24)4)21(34)30-14-6-5-7-15(18(14)26)37-16-12-29-20(22(35)31-16)33-10-8-25(3,13-28)9-11-33/h5-7,12H,8-11,13,28H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?
N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide has a molecular weight of 565.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-4-chloro-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide is sourced from PubChem (CID 139525631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).