3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

C28H48F2N8O2 — CID 123918920

IUPAC3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCC12CCC(=NC(C(C(=O)NC3CNCC(F)C3N3CCN(C(=O)C4CCCN4C)CC3)C(N)N)C1)C(F)C2
InChIInChI=1S/C28H48F2N8O2/c1-3-28-7-6-19(17(29)13-28)34-20(14-28)23(25(31)32)26(39)35-21-16-33-15-18(30)24(21)37-9-11-38(12-10-37)27(40)22-5-4-8-36(22)2/h17-18,20-25,33H,3-16,31-32H2,1-2H3,(H,35,39)
InChIKeyFBCLFSLLXBEJMO-UHFFFAOYSA-N
MW566.74 g/mol
LogP0.01
Rot. Bonds7

About 3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123918920) has the molecular formula C28H48F2N8O2 and a molecular weight of 566.74 g/mol. Its IUPAC name is 3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID123918920
Molecular FormulaC28H48F2N8O2
Molecular Weight566.74 g/mol
Exact Mass566.39
IUPAC Name3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCC12CCC(=NC(C(C(=O)NC3CNCC(F)C3N3CCN(C(=O)C4CCCN4C)CC3)C(N)N)C1)C(F)C2
InChIInChI=1S/C28H48F2N8O2/c1-3-28-7-6-19(17(29)13-28)34-20(14-28)23(25(31)32)26(39)35-21-16-33-15-18(30)24(21)37-9-11-38(12-10-37)27(40)22-5-4-8-36(22)2/h17-18,20-25,33H,3-16,31-32H2,1-2H3,(H,35,39)
InChIKeyFBCLFSLLXBEJMO-UHFFFAOYSA-N
XLogP0.01
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 50.01
H-Bond Donors ≤ 54
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-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123918920) is 3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is CCC12CCC(=NC(C(C(=O)NC3CNCC(F)C3N3CCN(C(=O)C4CCCN4C)CC3)C(N)N)C1)C(F)C2.
What is the InChIKey of 3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is FBCLFSLLXBEJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48F2N8O2/c1-3-28-7-6-19(17(29)13-28)34-20(14-28)23(25(31)32)26(39)35-21-16-33-15-18(30)24(21)37-9-11-38(12-10-37)27(40)22-5-4-8-36(22)2/h17-18,20-25,33H,3-16,31-32H2,1-2H3,(H,35,39).
What are the key properties of 3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 566.74 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-ethyl-7-fluoro-2-azabicyclo[3.2.2]non-1-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123918920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).