N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide

C21H26ClFN4O3 — CID 171155556

IUPACN-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
SMILESCC(=O)N[C@H]1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C21H26ClFN4O3/c1-12(28)25-15-7-16-11-26(9-13-2-5-18(23)17(22)6-13)19(21(30)27(16)10-15)8-24-20(29)14-3-4-14/h2,5-6,14-16,19H,3-4,7-11H2,1H3,(H,24,29)(H,25,28)/t15-,16-,19-/m0/s1
InChIKeyGTHKTRZPFJCPAE-BXWFABGCSA-N
MW436.92 g/mol
LogP1.30
Rot. Bonds6

About N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide

N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 171155556) has the molecular formula C21H26ClFN4O3 and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID171155556
Molecular FormulaC21H26ClFN4O3
Molecular Weight436.92 g/mol
Exact Mass436.17
IUPAC NameN-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
SMILESCC(=O)N[C@H]1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C21H26ClFN4O3/c1-12(28)25-15-7-16-11-26(9-13-2-5-18(23)17(22)6-13)19(21(30)27(16)10-15)8-24-20(29)14-3-4-14/h2,5-6,14-16,19H,3-4,7-11H2,1H3,(H,24,29)(H,25,28)/t15-,16-,19-/m0/s1
InChIKeyGTHKTRZPFJCPAE-BXWFABGCSA-N
XLogP1.30
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155565
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155589
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-4-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155574
N-[[(3S,7S,8aS)-2-[(3-fluoro-2-pyridinyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155594
N-[[(3S,7S,8aS)-2-[(3-chlorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
CID 171155700
N-[[(3S,7S,8aS)-7-acetamido-2-(2,2-dimethylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
CID 171155509
N-[2-[(4-ethoxyphenyl)methyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
CID 171143237
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155782
N-[2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-2-yl]ethyl]acetamide
CID 70775004
N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155757
N-[[(3S,7S,8aS)-2-(1H-imidazol-2-ylmethyl)-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155762
8-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62740542

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide (CID 171155556) is N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide is CC(=O)N[C@H]1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is GTHKTRZPFJCPAE-BXWFABGCSA-N. The full InChI is InChI=1S/C21H26ClFN4O3/c1-12(28)25-15-7-16-11-26(9-13-2-5-18(23)17(22)6-13)19(21(30)27(16)10-15)8-24-20(29)14-3-4-14/h2,5-6,14-16,19H,3-4,7-11H2,1H3,(H,24,29)(H,25,28)/t15-,16-,19-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 436.92 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 171155556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).