3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide

C27H49ClFN7O — CID 155150666

IUPAC3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
SMILESCN1CC2CN(C3C(Cl)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2C1
InChIInChI=1S/C27H49ClFN7O/c1-35-13-17-15-36(16-18(17)14-35)24-20(28)11-32-12-22(24)34-26(37)23(25(30)31)21-9-27(6-3-2-4-7-27)8-5-19(29)10-33-21/h17-25,32-33H,2-16,30-31H2,1H3,(H,34,37)
InChIKeyFWAPZBSBFZLUCD-UHFFFAOYSA-N
MW542.19 g/mol
LogP0.83
Rot. Bonds5

About 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide

3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (PubChem CID 155150666) has the molecular formula C27H49ClFN7O and a molecular weight of 542.19 g/mol. Its IUPAC name is 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
PubChem CID155150666
Molecular FormulaC27H49ClFN7O
Molecular Weight542.19 g/mol
Exact Mass541.37
IUPAC Name3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
SMILESCN1CC2CN(C3C(Cl)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2C1
InChIInChI=1S/C27H49ClFN7O/c1-35-13-17-15-36(16-18(17)14-35)24-20(28)11-32-12-22(24)34-26(37)23(25(30)31)21-9-27(6-3-2-4-7-27)8-5-19(29)10-33-21/h17-25,32-33H,2-16,30-31H2,1H3,(H,34,37)
InChIKeyFWAPZBSBFZLUCD-UHFFFAOYSA-N
XLogP0.83
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.19
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide with MolForge

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Related Compounds

2-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-6-ethyl-4-[2-fluorohexyl(methyl)amino]-2,3,4,5-tetrahydropyridine-3-carboxamide
CID 123883237
3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 138644970
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 138645975
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150797
3,3-diamino-N-[5-chloro-4-[(3R)-3-cyanopyrrolidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
CID 156280925
3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 156280963
3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302428
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150605

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (CID 155150666) is 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is CN1CC2CN(C3C(Cl)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2C1.
What is the InChIKey of 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The InChIKey is FWAPZBSBFZLUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49ClFN7O/c1-35-13-17-15-36(16-18(17)14-35)24-20(28)11-32-12-22(24)34-26(37)23(25(30)31)21-9-27(6-3-2-4-7-27)8-5-19(29)10-33-21/h17-25,32-33H,2-16,30-31H2,1H3,(H,34,37).
What are the key properties of 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide has a molecular weight of 542.19 g/mol, XLogP of 0.83, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is sourced from PubChem (CID 155150666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).