3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C26H49F2N7O2 — CID 134321879

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCC(O)N1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(F)CN2)CC1
InChIInChI=1S/C26H49F2N7O2/c1-17(36)34-9-11-35(12-10-34)23-19(28)15-31-16-21(23)33-25(37)22(24(29)30)20-13-26(6-3-2-4-7-26)8-5-18(27)14-32-20/h17-24,31-32,36H,2-16,29-30H2,1H3,(H,33,37)
InChIKeyLJHAFIMCWSHSHI-UHFFFAOYSA-N
MW529.72 g/mol
LogP0.03
Rot. Bonds6

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321879) has the molecular formula C26H49F2N7O2 and a molecular weight of 529.72 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID134321879
Molecular FormulaC26H49F2N7O2
Molecular Weight529.72 g/mol
Exact Mass529.39
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCC(O)N1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(F)CN2)CC1
InChIInChI=1S/C26H49F2N7O2/c1-17(36)34-9-11-35(12-10-34)23-19(28)15-31-16-21(23)33-25(37)22(24(29)30)20-13-26(6-3-2-4-7-26)8-5-18(27)14-32-20/h17-24,31-32,36H,2-16,29-30H2,1H3,(H,33,37)
InChIKeyLJHAFIMCWSHSHI-UHFFFAOYSA-N
XLogP0.03
TPSA131.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 50.03
H-Bond Donors ≤ 56
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-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 134321879) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is CC(O)N1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(F)CN2)CC1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is LJHAFIMCWSHSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49F2N7O2/c1-17(36)34-9-11-35(12-10-34)23-19(28)15-31-16-21(23)33-25(37)22(24(29)30)20-13-26(6-3-2-4-7-26)8-5-18(27)14-32-20/h17-24,31-32,36H,2-16,29-30H2,1H3,(H,33,37).
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 529.72 g/mol, XLogP of 0.03, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(1-hydroxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).