N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide

C30H27ClF3N7O3 — CID 11072236

IUPACN-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC(=O)C(F)(F)F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C30H27ClF3N7O3/c31-25-24(21-7-4-8-22(15-21)39-29(44)30(32,33)34)41(17-23(42)38-16-19-9-11-20(12-10-19)26(35)36)28(43)27(40-25)37-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H3,35,36)(H,37,40)(H,38,42)(H,39,44)
InChIKeyRISTVLHHKSEXTE-UHFFFAOYSA-N
MW626.04 g/mol
LogP4.32
Rot. Bonds11

About N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 11072236) has the molecular formula C30H27ClF3N7O3 and a molecular weight of 626.04 g/mol. Its IUPAC name is N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID11072236
Molecular FormulaC30H27ClF3N7O3
Molecular Weight626.04 g/mol
Exact Mass625.18
IUPAC NameN-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC(=O)C(F)(F)F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C30H27ClF3N7O3/c31-25-24(21-7-4-8-22(15-21)39-29(44)30(32,33)34)41(17-23(42)38-16-19-9-11-20(12-10-19)26(35)36)28(43)27(40-25)37-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H3,35,36)(H,37,40)(H,38,42)(H,39,44)
InChIKeyRISTVLHHKSEXTE-UHFFFAOYSA-N
XLogP4.32
TPSA154.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.04
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide (CID 11072236) is N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NC(=O)C(F)(F)F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is RISTVLHHKSEXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N7O3/c31-25-24(21-7-4-8-22(15-21)39-29(44)30(32,33)34)41(17-23(42)38-16-19-9-11-20(12-10-19)26(35)36)28(43)27(40-25)37-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H3,35,36)(H,37,40)(H,38,42)(H,39,44).
What are the key properties of N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 626.04 g/mol, XLogP of 4.32, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-2-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11072236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).