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

C31H56F2N8O2 — CID 155150844

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESC[C@@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)CCN1
InChIInChI=1S/C31H56F2N8O2/c1-20-19-41(14-11-37-20)30(43)21-6-12-40(13-7-21)27-23(33)17-36-18-25(27)39-29(42)26(28(34)35)24-15-31(8-3-2-4-9-31)10-5-22(32)16-38-24/h20-28,36-38H,2-19,34-35H2,1H3,(H,39,42)/t20-,22?,23?,24?,25?,26?,27?/m1/s1
InChIKeyBNQYOANBLSFKPY-FXQXZGDZSA-N
MW610.84 g/mol
LogP0.60
Rot. Bonds6

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

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150844) has the molecular formula C31H56F2N8O2 and a molecular weight of 610.84 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150844
Molecular FormulaC31H56F2N8O2
Molecular Weight610.84 g/mol
Exact Mass610.45
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESC[C@@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)CCN1
InChIInChI=1S/C31H56F2N8O2/c1-20-19-41(14-11-37-20)30(43)21-6-12-40(13-7-21)27-23(33)17-36-18-25(27)39-29(42)26(28(34)35)24-15-31(8-3-2-4-9-31)10-5-22(32)16-38-24/h20-28,36-38H,2-19,34-35H2,1H3,(H,39,42)/t20-,22?,23?,24?,25?,26?,27?/m1/s1
InChIKeyBNQYOANBLSFKPY-FXQXZGDZSA-N
XLogP0.60
TPSA140.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150844) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is C[C@@H]1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)CCN1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is BNQYOANBLSFKPY-FXQXZGDZSA-N. The full InChI is InChI=1S/C31H56F2N8O2/c1-20-19-41(14-11-37-20)30(43)21-6-12-40(13-7-21)27-23(33)17-36-18-25(27)39-29(42)26(28(34)35)24-15-31(8-3-2-4-9-31)10-5-22(32)16-38-24/h20-28,36-38H,2-19,34-35H2,1H3,(H,39,42)/t20-,22?,23?,24?,25?,26?,27?/m1/s1.
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 610.84 g/mol, XLogP of 0.60, 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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).