3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide

C27H48F2N9O2+ — CID 123390858

IUPAC3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide
SMILESCCCC[N+]1(C)CC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(C#N)C2)CC1)C(N)N
InChIInChI=1S/C27H47F2N9O2/c1-3-4-9-38(2)16-19(28)11-34-25(38)22(24(31)32)26(39)35-21-13-33-12-20(29)23(21)36-7-5-18(6-8-36)27(40)37-14-17(10-30)15-37/h17-25,33-34H,3-9,11-16,31-32H2,1-2H3/p+1
InChIKeyRWNYODMPLISIDY-UHFFFAOYSA-O
MW568.74 g/mol
LogP-1.15
Rot. Bonds9

About 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide

3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide (PubChem CID 123390858) has the molecular formula C27H48F2N9O2+ and a molecular weight of 568.74 g/mol. Its IUPAC name is 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide
PubChem CID123390858
Molecular FormulaC27H48F2N9O2+
Molecular Weight568.74 g/mol
Exact Mass568.39
IUPAC Name3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide
SMILESCCCC[N+]1(C)CC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(C#N)C2)CC1)C(N)N
InChIInChI=1S/C27H47F2N9O2/c1-3-4-9-38(2)16-19(28)11-34-25(38)22(24(31)32)26(39)35-21-13-33-12-20(29)23(21)36-7-5-18(6-8-36)27(40)37-14-17(10-30)15-37/h17-25,33-34H,3-9,11-16,31-32H2,1-2H3/p+1
InChIKeyRWNYODMPLISIDY-UHFFFAOYSA-O
XLogP-1.15
TPSA152.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 123162402
3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
CID 123912958
3,3-diamino-N-[4-[4-cyano-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(1-cycloheptyl-5-fluoro-1,3-diazinan-2-yl)propanamide
CID 155150596
3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150889
1-[3-[[3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]-N-(oxetan-3-yl)piperidine-4-carboxamide
CID 156302594
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302595
3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 163980335
3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)propanamide
CID 163981507
3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 123630455

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide (CID 123390858) is 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide is CCCC[N+]1(C)CC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(C#N)C2)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The InChIKey is RWNYODMPLISIDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H47F2N9O2/c1-3-4-9-38(2)16-19(28)11-34-25(38)22(24(31)32)26(39)35-21-13-33-12-20(29)23(21)36-7-5-18(6-8-36)27(40)37-14-17(10-30)15-37/h17-25,33-34H,3-9,11-16,31-32H2,1-2H3/p+1.
What are the key properties of 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide has a molecular weight of 568.74 g/mol, XLogP of -1.15, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-butyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(3-cyanoazetidine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]propanamide is sourced from PubChem (CID 123390858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).