4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide

C30H56F2N8O2 — CID 155150589

IUPAC4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide
SMILESCCCC(C)C1CC(F)CNC(C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CC(N(C)C)C3)CC2)C(N)N1
InChIInChI=1S/C30H56F2N8O2/c1-6-7-18(2)24-12-21(31)13-35-19(3)26(28(33)36-24)29(41)37-25-15-34-14-23(32)27(25)39-10-8-20(9-11-39)30(42)40-16-22(17-40)38(4)5/h18-28,34-36H,6-17,33H2,1-5H3,(H,37,41)
InChIKeyQORHPSIXOKISPJ-UHFFFAOYSA-N
MW598.83 g/mol
LogP0.28
Rot. Bonds8

About 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide

4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide (PubChem CID 155150589) has the molecular formula C30H56F2N8O2 and a molecular weight of 598.83 g/mol. Its IUPAC name is 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide
PubChem CID155150589
Molecular FormulaC30H56F2N8O2
Molecular Weight598.83 g/mol
Exact Mass598.45
IUPAC Name4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide
SMILESCCCC(C)C1CC(F)CNC(C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CC(N(C)C)C3)CC2)C(N)N1
InChIInChI=1S/C30H56F2N8O2/c1-6-7-18(2)24-12-21(31)13-35-19(3)26(28(33)36-24)29(41)37-25-15-34-14-23(32)27(25)39-10-8-20(9-11-39)30(42)40-16-22(17-40)38(4)5/h18-28,34-36H,6-17,33H2,1-5H3,(H,37,41)
InChIKeyQORHPSIXOKISPJ-UHFFFAOYSA-N
XLogP0.28
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.83
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide?
The IUPAC name of 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide (CID 155150589) is 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide is CCCC(C)C1CC(F)CNC(C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CC(N(C)C)C3)CC2)C(N)N1.
What is the InChIKey of 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide?
The InChIKey is QORHPSIXOKISPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56F2N8O2/c1-6-7-18(2)24-12-21(31)13-35-19(3)26(28(33)36-24)29(41)37-25-15-34-14-23(32)27(25)39-10-8-20(9-11-39)30(42)40-16-22(17-40)38(4)5/h18-28,34-36H,6-17,33H2,1-5H3,(H,37,41).
What are the key properties of 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide?
4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide has a molecular weight of 598.83 g/mol, XLogP of 0.28, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-[3-(dimethylamino)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-8-fluoro-2-methyl-6-pentan-2-yl-1,5-diazonane-3-carboxamide is sourced from PubChem (CID 155150589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).