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

C22H31FN6O3 — CID 171155594

IUPACN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ncccc3F)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C22H31FN6O3/c1-13(2)26-22(32)27-15-8-16-11-28(12-18-17(23)4-3-7-24-18)19(21(31)29(16)10-15)9-25-20(30)14-5-6-14/h3-4,7,13-16,19H,5-6,8-12H2,1-2H3,(H,25,30)(H2,26,27,32)/t15-,16-,19-/m0/s1
InChIKeyMNXWGJYHMYMWCV-BXWFABGCSA-N
MW446.53 g/mol
LogP0.61
Rot. Bonds7

About 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

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 (PubChem CID 171155594) has the molecular formula C22H31FN6O3 and a molecular weight of 446.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171155594
Molecular FormulaC22H31FN6O3
Molecular Weight446.53 g/mol
Exact Mass446.24
IUPAC NameN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ncccc3F)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C22H31FN6O3/c1-13(2)26-22(32)27-15-8-16-11-28(12-18-17(23)4-3-7-24-18)19(21(31)29(16)10-15)9-25-20(30)14-5-6-14/h3-4,7,13-16,19H,5-6,8-12H2,1-2H3,(H,25,30)(H2,26,27,32)/t15-,16-,19-/m0/s1
InChIKeyMNXWGJYHMYMWCV-BXWFABGCSA-N
XLogP0.61
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ncccc3F)[C@@H](CNC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is MNXWGJYHMYMWCV-BXWFABGCSA-N. The full InChI is InChI=1S/C22H31FN6O3/c1-13(2)26-22(32)27-15-8-16-11-28(12-18-17(23)4-3-7-24-18)19(21(31)29(16)10-15)9-25-20(30)14-5-6-14/h3-4,7,13-16,19H,5-6,8-12H2,1-2H3,(H,25,30)(H2,26,27,32)/t15-,16-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.53 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171155594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).