3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide

C19H28F2N8O2 — CID 90212004

IUPAC3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide
SMILESNC(N)C(C(=O)Nc1cncc(F)c1N1CCN2C(=O)CCC2C1)C1NCC(F)CN1
InChIInChI=1S/C19H28F2N8O2/c20-10-5-25-18(26-6-10)15(17(22)23)19(31)27-13-8-24-7-12(21)16(13)28-3-4-29-11(9-28)1-2-14(29)30/h7-8,10-11,15,17-18,25-26H,1-6,9,22-23H2,(H,27,31)
InChIKeyNSUBNCPGMPSMBE-UHFFFAOYSA-N
MW438.48 g/mol
LogP-1.31
Rot. Bonds5

About 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide

3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide (PubChem CID 90212004) has the molecular formula C19H28F2N8O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide
PubChem CID90212004
Molecular FormulaC19H28F2N8O2
Molecular Weight438.48 g/mol
Exact Mass438.23
IUPAC Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide
SMILESNC(N)C(C(=O)Nc1cncc(F)c1N1CCN2C(=O)CCC2C1)C1NCC(F)CN1
InChIInChI=1S/C19H28F2N8O2/c20-10-5-25-18(26-6-10)15(17(22)23)19(31)27-13-8-24-7-12(21)16(13)28-3-4-29-11(9-28)1-2-14(29)30/h7-8,10-11,15,17-18,25-26H,1-6,9,22-23H2,(H,27,31)
InChIKeyNSUBNCPGMPSMBE-UHFFFAOYSA-N
XLogP-1.31
TPSA141.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide (CID 90212004) is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide is NC(N)C(C(=O)Nc1cncc(F)c1N1CCN2C(=O)CCC2C1)C1NCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide?
The InChIKey is NSUBNCPGMPSMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N8O2/c20-10-5-25-18(26-6-10)15(17(22)23)19(31)27-13-8-24-7-12(21)16(13)28-3-4-29-11(9-28)1-2-14(29)30/h7-8,10-11,15,17-18,25-26H,1-6,9,22-23H2,(H,27,31).
What are the key properties of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide?
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide has a molecular weight of 438.48 g/mol, XLogP of -1.31, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]propanamide is sourced from PubChem (CID 90212004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).