3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide

C28H54F2N6O — CID 163523990

IUPAC3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide
SMILESCCCC1(CCC)CCCCC(C(C(=O)NC2CNCC(F)C2N2CCCC2)C(N)N)NCC(F)CC1
InChIInChI=1S/C28H54F2N6O/c1-3-11-28(12-4-2)13-6-5-9-22(34-17-20(29)10-14-28)24(26(31)32)27(37)35-23-19-33-18-21(30)25(23)36-15-7-8-16-36/h20-26,33-34H,3-19,31-32H2,1-2H3,(H,35,37)
InChIKeyDNEAJOQUBZBFQA-UHFFFAOYSA-N
MW528.78 g/mol
LogP2.97
Rot. Bonds9

About 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide

3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide (PubChem CID 163523990) has the molecular formula C28H54F2N6O and a molecular weight of 528.78 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide
PubChem CID163523990
Molecular FormulaC28H54F2N6O
Molecular Weight528.78 g/mol
Exact Mass528.43
IUPAC Name3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide
SMILESCCCC1(CCC)CCCCC(C(C(=O)NC2CNCC(F)C2N2CCCC2)C(N)N)NCC(F)CC1
InChIInChI=1S/C28H54F2N6O/c1-3-11-28(12-4-2)13-6-5-9-22(34-17-20(29)10-14-28)24(26(31)32)27(37)35-23-19-33-18-21(30)25(23)36-15-7-8-16-36/h20-26,33-34H,3-19,31-32H2,1-2H3,(H,35,37)
InChIKeyDNEAJOQUBZBFQA-UHFFFAOYSA-N
XLogP2.97
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.78
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-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

Related Compounds

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 134321523
3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide
CID 123961608
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
3,3-diamino-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
CID 138645891
3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123631211
3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide
CID 123154230
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
3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
CID 155150701
3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
CID 123222548
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 138645755
3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123763601
4-amino-9-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]piperidin-3-yl]-6-hexan-3-yl-2-methyl-1,5-diazecane-3-carboxamide
CID 134321857

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide?
The IUPAC name of 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide (CID 163523990) is 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide is CCCC1(CCC)CCCCC(C(C(=O)NC2CNCC(F)C2N2CCCC2)C(N)N)NCC(F)CC1.
What is the InChIKey of 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide?
The InChIKey is DNEAJOQUBZBFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54F2N6O/c1-3-11-28(12-4-2)13-6-5-9-22(34-17-20(29)10-14-28)24(26(31)32)27(37)35-23-19-33-18-21(30)25(23)36-15-7-8-16-36/h20-26,33-34H,3-19,31-32H2,1-2H3,(H,35,37).
What are the key properties of 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide?
3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide has a molecular weight of 528.78 g/mol, XLogP of 2.97, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide is sourced from PubChem (CID 163523990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).