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

C23H32FN5O3 — CID 171155588

IUPACN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C23H32FN5O3/c1-14(2)26-23(32)27-18-9-19-13-28(11-15-3-7-17(24)8-4-15)20(22(31)29(19)12-18)10-25-21(30)16-5-6-16/h3-4,7-8,14,16,18-20H,5-6,9-13H2,1-2H3,(H,25,30)(H2,26,27,32)/t18-,19-,20-/m0/s1
InChIKeyHDWHKAJYCCOVEC-UFYCRDLUSA-N
MW445.54 g/mol
LogP1.21
Rot. Bonds7

About 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

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 (PubChem CID 171155588) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171155588
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC NameN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C23H32FN5O3/c1-14(2)26-23(32)27-18-9-19-13-28(11-15-3-7-17(24)8-4-15)20(22(31)29(19)12-18)10-25-21(30)16-5-6-16/h3-4,7-8,14,16,18-20H,5-6,9-13H2,1-2H3,(H,25,30)(H2,26,27,32)/t18-,19-,20-/m0/s1
InChIKeyHDWHKAJYCCOVEC-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is HDWHKAJYCCOVEC-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H32FN5O3/c1-14(2)26-23(32)27-18-9-19-13-28(11-15-3-7-17(24)8-4-15)20(22(31)29(19)12-18)10-25-21(30)16-5-6-16/h3-4,7-8,14,16,18-20H,5-6,9-13H2,1-2H3,(H,25,30)(H2,26,27,32)/t18-,19-,20-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-2-[(4-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-[(4-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-[(4-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 171155588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).