3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide

C20H27F2N5O3 — CID 74508599

IUPAC3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCC1CNC(=O)C2CC(NC(=O)Nc3ccc(F)cc3F)CN12
InChIInChI=1S/C20H27F2N5O3/c1-11(2)24-18(28)6-4-14-9-23-19(29)17-8-13(10-27(14)17)25-20(30)26-16-5-3-12(21)7-15(16)22/h3,5,7,11,13-14,17H,4,6,8-10H2,1-2H3,(H,23,29)(H,24,28)(H2,25,26,30)
InChIKeyJDWHINBFGZSADA-UHFFFAOYSA-N
MW423.46 g/mol
LogP1.33
Rot. Bonds6

About 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide

3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 74508599) has the molecular formula C20H27F2N5O3 and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
PubChem CID74508599
Molecular FormulaC20H27F2N5O3
Molecular Weight423.46 g/mol
Exact Mass423.21
IUPAC Name3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCC1CNC(=O)C2CC(NC(=O)Nc3ccc(F)cc3F)CN12
InChIInChI=1S/C20H27F2N5O3/c1-11(2)24-18(28)6-4-14-9-23-19(29)17-8-13(10-27(14)17)25-20(30)26-16-5-3-12(21)7-15(16)22/h3,5,7,11,13-14,17H,4,6,8-10H2,1-2H3,(H,23,29)(H,24,28)(H2,25,26,30)
InChIKeyJDWHINBFGZSADA-UHFFFAOYSA-N
XLogP1.33
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-3-[4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]urea
CID 74508928
3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163122358
1-[1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
CID 74508636
N-[(4R,7S,8aS)-4-[3-(cyclopropylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 26762735
1-[(4R,7S,8aS)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(2-fluorophenyl)urea
CID 172884333
N-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 163120000
1-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)thiourea
CID 162796573
1-(2,4-difluorophenyl)-3-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 6928627
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)thiourea
CID 26762979
3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
CID 25339157
3-[(4R,7S,8aS)-1-oxo-7-(pyridin-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 45360649
3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163122138

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide (CID 74508599) is 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCC1CNC(=O)C2CC(NC(=O)Nc3ccc(F)cc3F)CN12.
What is the InChIKey of 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
The InChIKey is JDWHINBFGZSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O3/c1-11(2)24-18(28)6-4-14-9-23-19(29)17-8-13(10-27(14)17)25-20(30)26-16-5-3-12(21)7-15(16)22/h3,5,7,11,13-14,17H,4,6,8-10H2,1-2H3,(H,23,29)(H,24,28)(H2,25,26,30).
What are the key properties of 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide?
3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 423.46 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 74508599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).