N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide

C22H29FN4O4 — CID 171155565

IUPACN-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
SMILESCOc1cc(CN2C[C@@H]3C[C@H](NC(C)=O)CN3C(=O)[C@@H]2CNC(=O)C2CC2)ccc1F
InChIInChI=1S/C22H29FN4O4/c1-13(28)25-16-8-17-12-26(10-14-3-6-18(23)20(7-14)31-2)19(22(30)27(17)11-16)9-24-21(29)15-4-5-15/h3,6-7,15-17,19H,4-5,8-12H2,1-2H3,(H,24,29)(H,25,28)/t16-,17-,19-/m0/s1
InChIKeyCETUZOJNEIWKOE-LNLFQRSKSA-N
MW432.50 g/mol
LogP0.65
Rot. Bonds7

About N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide

N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 171155565) has the molecular formula C22H29FN4O4 and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID171155565
Molecular FormulaC22H29FN4O4
Molecular Weight432.50 g/mol
Exact Mass432.22
IUPAC NameN-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
SMILESCOc1cc(CN2C[C@@H]3C[C@H](NC(C)=O)CN3C(=O)[C@@H]2CNC(=O)C2CC2)ccc1F
InChIInChI=1S/C22H29FN4O4/c1-13(28)25-16-8-17-12-26(10-14-3-6-18(23)20(7-14)31-2)19(22(30)27(17)11-16)9-24-21(29)15-4-5-15/h3,6-7,15-17,19H,4-5,8-12H2,1-2H3,(H,24,29)(H,25,28)/t16-,17-,19-/m0/s1
InChIKeyCETUZOJNEIWKOE-LNLFQRSKSA-N
XLogP0.65
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-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)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155556
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]cyclopropanecarboxamide
CID 171155589
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-[(3-fluoro-2-pyridinyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155594
N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-7-(methanesulfonamido)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
CID 171155707
N-[[(3S,7S,8aS)-7-acetamido-2-(2,2-dimethylpropyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]acetamide
CID 171155509
N-[2-[(4-ethoxyphenyl)methyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide
CID 171143237
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-[[(3S,7S,8aS)-2-[(3-methylimidazol-4-yl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155592
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193
N-[[(3S,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155601

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide (CID 171155565) is N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-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)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide is COc1cc(CN2C[C@@H]3C[C@H](NC(C)=O)CN3C(=O)[C@@H]2CNC(=O)C2CC2)ccc1F.
What is the InChIKey of N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is CETUZOJNEIWKOE-LNLFQRSKSA-N. The full InChI is InChI=1S/C22H29FN4O4/c1-13(28)25-16-8-17-12-26(10-14-3-6-18(23)20(7-14)31-2)19(22(30)27(17)11-16)9-24-21(29)15-4-5-15/h3,6-7,15-17,19H,4-5,8-12H2,1-2H3,(H,24,29)(H,25,28)/t16-,17-,19-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide?
N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 432.50 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-7-acetamido-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 171155565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).