3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide

C24H41F2N7O2 — CID 163618821

IUPAC3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
SMILESCC1(C)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCN3C(=O)CC[C@@H]3C2)C(N)N)C1
InChIInChI=1S/C24H41F2N7O2/c1-24(2)6-5-14(25)10-30-17(9-24)20(22(27)28)23(35)31-18-12-29-11-16(26)21(18)32-7-8-33-15(13-32)3-4-19(33)34/h14-16,18,20-22,29H,3-13,27-28H2,1-2H3,(H,31,35)/b30-17+/t14?,15-,16?,18?,20?,21?/m1/s1
InChIKeyHMIIQUZVCYUAAD-OCNCJLJTSA-N
MW497.64 g/mol
LogP-0.06
Rot. Bonds5

About 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide

3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide (PubChem CID 163618821) has the molecular formula C24H41F2N7O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
PubChem CID163618821
Molecular FormulaC24H41F2N7O2
Molecular Weight497.64 g/mol
Exact Mass497.33
IUPAC Name3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
SMILESCC1(C)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCN3C(=O)CC[C@@H]3C2)C(N)N)C1
InChIInChI=1S/C24H41F2N7O2/c1-24(2)6-5-14(25)10-30-17(9-24)20(22(27)28)23(35)31-18-12-29-11-16(26)21(18)32-7-8-33-15(13-32)3-4-19(33)34/h14-16,18,20-22,29H,3-13,27-28H2,1-2H3,(H,31,35)/b30-17+/t14?,15-,16?,18?,20?,21?/m1/s1
InChIKeyHMIIQUZVCYUAAD-OCNCJLJTSA-N
XLogP-0.06
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide (CID 163618821) is 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide is CC1(C)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCN3C(=O)CC[C@@H]3C2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide?
The InChIKey is HMIIQUZVCYUAAD-OCNCJLJTSA-N. The full InChI is InChI=1S/C24H41F2N7O2/c1-24(2)6-5-14(25)10-30-17(9-24)20(22(27)28)23(35)31-18-12-29-11-16(26)21(18)32-7-8-33-15(13-32)3-4-19(33)34/h14-16,18,20-22,29H,3-13,27-28H2,1-2H3,(H,31,35)/b30-17+/t14?,15-,16?,18?,20?,21?/m1/s1.
What are the key properties of 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide?
3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide has a molecular weight of 497.64 g/mol, XLogP of -0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide is sourced from PubChem (CID 163618821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).