3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide

C30H54F2N8O3S — CID 155150588

IUPAC3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCC(S(=O)(=O)N2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(C/C=C(/F)CN3)CCCCC4)CC2)CC1
InChIInChI=1S/C30H54F2N8O3S/c1-38-11-6-22(7-12-38)44(42,43)40-15-13-39(14-16-40)27-23(32)19-35-20-25(27)37-29(41)26(28(33)34)24-17-30(8-3-2-4-9-30)10-5-21(31)18-36-24/h5,22-28,35-36H,2-4,6-20,33-34H2,1H3,(H,37,41)/b21-5+
InChIKeyUSCHVYRIAQZTOT-IGCPIRJNSA-N
MW644.88 g/mol
LogP0.24
Rot. Bonds7

About 3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150588) has the molecular formula C30H54F2N8O3S and a molecular weight of 644.88 g/mol. Its IUPAC name is 3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150588
Molecular FormulaC30H54F2N8O3S
Molecular Weight644.88 g/mol
Exact Mass644.40
IUPAC Name3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCC(S(=O)(=O)N2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(C/C=C(/F)CN3)CCCCC4)CC2)CC1
InChIInChI=1S/C30H54F2N8O3S/c1-38-11-6-22(7-12-38)44(42,43)40-15-13-39(14-16-40)27-23(32)19-35-20-25(27)37-29(41)26(28(33)34)24-17-30(8-3-2-4-9-30)10-5-21(31)18-36-24/h5,22-28,35-36H,2-4,6-20,33-34H2,1H3,(H,37,41)/b21-5+
InChIKeyUSCHVYRIAQZTOT-IGCPIRJNSA-N
XLogP0.24
TPSA149.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.88
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide (CID 155150588) is 3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide is CN1CCC(S(=O)(=O)N2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(C/C=C(/F)CN3)CCCCC4)CC2)CC1.
What is the InChIKey of 3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is USCHVYRIAQZTOT-IGCPIRJNSA-N. The full InChI is InChI=1S/C30H54F2N8O3S/c1-38-11-6-22(7-12-38)44(42,43)40-15-13-39(14-16-40)27-23(32)19-35-20-25(27)37-29(41)26(28(33)34)24-17-30(8-3-2-4-9-30)10-5-21(31)18-36-24/h5,22-28,35-36H,2-4,6-20,33-34H2,1H3,(H,37,41)/b21-5+.
What are the key properties of 3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 644.88 g/mol, XLogP of 0.24, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).