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

C23H32FN5O3 — CID 171155589

IUPACN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccc(F)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C23H32FN5O3/c1-14(2)26-23(32)27-18-9-19-13-28(11-15-4-3-5-17(24)8-15)20(22(31)29(19)12-18)10-25-21(30)16-6-7-16/h3-5,8,14,16,18-20H,6-7,9-13H2,1-2H3,(H,25,30)(H2,26,27,32)/t18-,19-,20-/m0/s1
InChIKeyVCKSVCUUJSTJTI-UFYCRDLUSA-N
MW445.54 g/mol
LogP1.21
Rot. Bonds7

About 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

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 (PubChem CID 171155589) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171155589
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC NameN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccc(F)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C23H32FN5O3/c1-14(2)26-23(32)27-18-9-19-13-28(11-15-4-3-5-17(24)8-15)20(22(31)29(19)12-18)10-25-21(30)16-6-7-16/h3-5,8,14,16,18-20H,6-7,9-13H2,1-2H3,(H,25,30)(H2,26,27,32)/t18-,19-,20-/m0/s1
InChIKeyVCKSVCUUJSTJTI-UFYCRDLUSA-N
XLogP1.21
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155588
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-[[(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-(cyclopropylmethyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155602
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155768
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155792
N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
CID 171155622
N-[[(3S,7S,8aS)-7-(methanesulfonamido)-2-[(2-methylpyrimidin-5-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155728
N-[[(3S,7S,8aS)-7-acetamido-2-[(3-methylimidazol-4-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155555
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-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide
CID 126930897
N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
CID 154812697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccc(F)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is VCKSVCUUJSTJTI-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H32FN5O3/c1-14(2)26-23(32)27-18-9-19-13-28(11-15-4-3-5-17(24)8-15)20(22(31)29(19)12-18)10-25-21(30)16-6-7-16/h3-5,8,14,16,18-20H,6-7,9-13H2,1-2H3,(H,25,30)(H2,26,27,32)/t18-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.54 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171155589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).