(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C25H24ClF3N6O2 — CID 142846935

IUPAC(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](C)c3c(Cl)nc(NCc4cccc(C(F)(F)F)c4)c(=O)n32)cc1
InChIInChI=1S/C25H24ClF3N6O2/c1-13-9-18(23(36)33-11-14-5-7-16(8-6-14)21(30)31)35-19(13)20(26)34-22(24(35)37)32-12-15-3-2-4-17(10-15)25(27,28)29/h2-8,10,13,18H,9,11-12H2,1H3,(H3,30,31)(H,32,34)(H,33,36)/t13-,18-/m0/s1
InChIKeyFWVCALSBNOORTE-UGSOOPFHSA-N
MW532.95 g/mol
LogP4.18
Rot. Bonds7

About (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 142846935) has the molecular formula C25H24ClF3N6O2 and a molecular weight of 532.95 g/mol. Its IUPAC name is (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID142846935
Molecular FormulaC25H24ClF3N6O2
Molecular Weight532.95 g/mol
Exact Mass532.16
IUPAC Name(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](C)c3c(Cl)nc(NCc4cccc(C(F)(F)F)c4)c(=O)n32)cc1
InChIInChI=1S/C25H24ClF3N6O2/c1-13-9-18(23(36)33-11-14-5-7-16(8-6-14)21(30)31)35-19(13)20(26)34-22(24(35)37)32-12-15-3-2-4-17(10-15)25(27,28)29/h2-8,10,13,18H,9,11-12H2,1H3,(H3,30,31)(H,32,34)(H,33,36)/t13-,18-/m0/s1
InChIKeyFWVCALSBNOORTE-UGSOOPFHSA-N
XLogP4.18
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.95
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10392308
(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10346107
3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 176974140
tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173213548
2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 142147349
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(3-chlorophenyl)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 11734310
2-[2-benzyl-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10951551
[amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
CID 142097172
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175811485
3,6-bis[(4-carbamimidoylphenyl)methylamino]pyrazine-2,5-dicarboxylic acid
CID 25177299
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159627631

Frequently Asked Questions

What is the IUPAC name of (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 142846935) is (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](C)c3c(Cl)nc(NCc4cccc(C(F)(F)F)c4)c(=O)n32)cc1.
What is the InChIKey of (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is FWVCALSBNOORTE-UGSOOPFHSA-N. The full InChI is InChI=1S/C25H24ClF3N6O2/c1-13-9-18(23(36)33-11-14-5-7-16(8-6-14)21(30)31)35-19(13)20(26)34-22(24(35)37)32-12-15-3-2-4-17(10-15)25(27,28)29/h2-8,10,13,18H,9,11-12H2,1H3,(H3,30,31)(H,32,34)(H,33,36)/t13-,18-/m0/s1.
What are the key properties of (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 532.95 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 142846935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).