2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide

C20H31F4N5O3 — CID 123356798

IUPAC2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC2CC(F)(F)CN2CC1C(N)=O)C1CCC(F)(F)CC1
InChIInChI=1S/C20H31F4N5O3/c1-11(26-2)17(31)27-15(12-3-5-19(21,22)6-4-12)18(32)29-8-13-7-20(23,24)10-28(13)9-14(29)16(25)30/h11-15,26H,3-10H2,1-2H3,(H2,25,30)(H,27,31)
InChIKeyXMUKQLFMRQWIGM-UHFFFAOYSA-N
MW465.49 g/mol
LogP0.31
Rot. Bonds6

About 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide

2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 123356798) has the molecular formula C20H31F4N5O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID123356798
Molecular FormulaC20H31F4N5O3
Molecular Weight465.49 g/mol
Exact Mass465.24
IUPAC Name2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC2CC(F)(F)CN2CC1C(N)=O)C1CCC(F)(F)CC1
InChIInChI=1S/C20H31F4N5O3/c1-11(26-2)17(31)27-15(12-3-5-19(21,22)6-4-12)18(32)29-8-13-7-20(23,24)10-28(13)9-14(29)16(25)30/h11-15,26H,3-10H2,1-2H3,(H2,25,30)(H,27,31)
InChIKeyXMUKQLFMRQWIGM-UHFFFAOYSA-N
XLogP0.31
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide (CID 123356798) is 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide is CNC(C)C(=O)NC(C(=O)N1CC2CC(F)(F)CN2CC1C(N)=O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is XMUKQLFMRQWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F4N5O3/c1-11(26-2)17(31)27-15(12-3-5-19(21,22)6-4-12)18(32)29-8-13-7-20(23,24)10-28(13)9-14(29)16(25)30/h11-15,26H,3-10H2,1-2H3,(H2,25,30)(H,27,31).
What are the key properties of 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 465.49 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorocyclohexyl)-2-[2-(methylamino)propanoylamino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 123356798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).