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

C22H25FN4O3S — CID 25339125

IUPACN-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN12)NCc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3S/c23-15-5-3-14(4-6-15)11-24-20(28)8-7-17-12-25-21(29)18-10-16(13-27(17)18)26-22(30)19-2-1-9-31-19/h1-6,9,16-18H,7-8,10-13H2,(H,24,28)(H,25,29)(H,26,30)/t16-,17+,18-/m0/s1
InChIKeyULAKCEQZMSMDHB-KSZLIROESA-N
MW444.53 g/mol
LogP1.65
Rot. Bonds7

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

N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide (PubChem CID 25339125) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
PubChem CID25339125
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN12)NCc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3S/c23-15-5-3-14(4-6-15)11-24-20(28)8-7-17-12-25-21(29)18-10-16(13-27(17)18)26-22(30)19-2-1-9-31-19/h1-6,9,16-18H,7-8,10-13H2,(H,24,28)(H,25,29)(H,26,30)/t16-,17+,18-/m0/s1
InChIKeyULAKCEQZMSMDHB-KSZLIROESA-N
XLogP1.65
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide (CID 25339125) is N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide is O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN12)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The InChIKey is ULAKCEQZMSMDHB-KSZLIROESA-N. The full InChI is InChI=1S/C22H25FN4O3S/c23-15-5-3-14(4-6-15)11-24-20(28)8-7-17-12-25-21(29)18-10-16(13-27(17)18)26-22(30)19-2-1-9-31-19/h1-6,9,16-18H,7-8,10-13H2,(H,24,28)(H,25,29)(H,26,30)/t16-,17+,18-/m0/s1.
What are the key properties of N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25339125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).