N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide

C28H32F2N6O2 — CID 145493419

IUPACN-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide
SMILESCC1C(N)=C(/C(N)=N/C(=O)c2cccc(F)c2F)CN1C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H32F2N6O2/c1-17-25(31)22(26(32)33-27(37)21-10-5-11-23(29)24(21)30)16-35(17)28(38)36-15-19-9-6-12-34(19)14-20(36)13-18-7-3-2-4-8-18/h2-5,7-8,10-11,17,19-20H,6,9,12-16,31H2,1H3,(H2,32,33,37)/t17?,19-,20-/m0/s1
InChIKeyJGQYOAQBSMRZNG-MFUMQWNRSA-N
MW522.60 g/mol
LogP2.89
Rot. Bonds4

About N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide

N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide (PubChem CID 145493419) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide
PubChem CID145493419
Molecular FormulaC28H32F2N6O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC NameN-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide
SMILESCC1C(N)=C(/C(N)=N/C(=O)c2cccc(F)c2F)CN1C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H32F2N6O2/c1-17-25(31)22(26(32)33-27(37)21-10-5-11-23(29)24(21)30)16-35(17)28(38)36-15-19-9-6-12-34(19)14-20(36)13-18-7-3-2-4-8-18/h2-5,7-8,10-11,17,19-20H,6,9,12-16,31H2,1H3,(H2,32,33,37)/t17?,19-,20-/m0/s1
InChIKeyJGQYOAQBSMRZNG-MFUMQWNRSA-N
XLogP2.89
TPSA108.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide?
The IUPAC name of N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide (CID 145493419) is N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide.
What is the SMILES notation for N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide?
The canonical SMILES for N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide is CC1C(N)=C(/C(N)=N/C(=O)c2cccc(F)c2F)CN1C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide?
The InChIKey is JGQYOAQBSMRZNG-MFUMQWNRSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-17-25(31)22(26(32)33-27(37)21-10-5-11-23(29)24(21)30)16-35(17)28(38)36-15-19-9-6-12-34(19)14-20(36)13-18-7-3-2-4-8-18/h2-5,7-8,10-11,17,19-20H,6,9,12-16,31H2,1H3,(H2,32,33,37)/t17?,19-,20-/m0/s1.
What are the key properties of N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide?
N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide has a molecular weight of 522.60 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide is sourced from PubChem (CID 145493419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).