3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

C33H60F2N8O2 — CID 123224874

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCC(C)N1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCCC(F)CN3)CC2)C1
InChIInChI=1S/C33H60F2N8O2/c1-22(2)43-12-8-23(21-43)32(45)42-15-13-41(14-16-42)29-25(35)19-38-20-27(29)40-31(44)28(30(36)37)26-17-33(9-4-3-5-10-33)11-6-7-24(34)18-39-26/h22-30,38-39H,3-21,36-37H2,1-2H3,(H,40,44)
InChIKeyMOBVVCASYSOLHK-UHFFFAOYSA-N
MW638.89 g/mol
LogP1.34
Rot. Bonds7

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123224874) has the molecular formula C33H60F2N8O2 and a molecular weight of 638.89 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID123224874
Molecular FormulaC33H60F2N8O2
Molecular Weight638.89 g/mol
Exact Mass638.48
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCC(C)N1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCCC(F)CN3)CC2)C1
InChIInChI=1S/C33H60F2N8O2/c1-22(2)43-12-8-23(21-43)32(45)42-15-13-41(14-16-42)29-25(35)19-38-20-27(29)40-31(44)28(30(36)37)26-17-33(9-4-3-5-10-33)11-6-7-24(34)18-39-26/h22-30,38-39H,3-21,36-37H2,1-2H3,(H,40,44)
InChIKeyMOBVVCASYSOLHK-UHFFFAOYSA-N
XLogP1.34
TPSA131.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.89
LogP ≤ 51.34
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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Related Compounds

3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 123262106
3,3-diamino-N-[4-[4-(azetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)propanamide
CID 123287014
3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide
CID 123313478
3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
CID 123399597
3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123399706
3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide
CID 123401222
N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
CID 123512934
3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 123556120
3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123745861
3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
CID 123764934
3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
CID 123804177
3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 123899987

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123224874) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is CC(C)N1CCC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCCC(F)CN3)CC2)C1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is MOBVVCASYSOLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60F2N8O2/c1-22(2)43-12-8-23(21-43)32(45)42-15-13-41(14-16-42)29-25(35)19-38-20-27(29)40-31(44)28(30(36)37)26-17-33(9-4-3-5-10-33)11-6-7-24(34)18-39-26/h22-30,38-39H,3-21,36-37H2,1-2H3,(H,40,44).
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 638.89 g/mol, XLogP of 1.34, 7 rotatable bonds, 5 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[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123224874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).