3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide

C22H27FN4O2S — CID 45360692

IUPAC3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3)CN12)NCc1cccs1
InChIInChI=1S/C22H27FN4O2S/c23-16-5-3-15(4-6-16)11-24-17-10-20-22(29)26-12-18(27(20)14-17)7-8-21(28)25-13-19-2-1-9-30-19/h1-6,9,17-18,20,24H,7-8,10-14H2,(H,25,28)(H,26,29)/t17-,18+,20-/m0/s1
InChIKeyGPPCNMJLVKZWOM-NSHGMRRFSA-N
MW430.55 g/mol
LogP2.01
Rot. Bonds8

About 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide

3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 45360692) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID45360692
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3)CN12)NCc1cccs1
InChIInChI=1S/C22H27FN4O2S/c23-16-5-3-15(4-6-16)11-24-17-10-20-22(29)26-12-18(27(20)14-17)7-8-21(28)25-13-19-2-1-9-30-19/h1-6,9,17-18,20,24H,7-8,10-14H2,(H,25,28)(H,26,29)/t17-,18+,20-/m0/s1
InChIKeyGPPCNMJLVKZWOM-NSHGMRRFSA-N
XLogP2.01
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 45360692) is 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3)CN12)NCc1cccs1.
What is the InChIKey of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is GPPCNMJLVKZWOM-NSHGMRRFSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c23-16-5-3-15(4-6-16)11-24-17-10-20-22(29)26-12-18(27(20)14-17)7-8-21(28)25-13-19-2-1-9-30-19/h1-6,9,17-18,20,24H,7-8,10-14H2,(H,25,28)(H,26,29)/t17-,18+,20-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 430.55 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 45360692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).