N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine

C21H36FN5O2 — CID 118162541

IUPACN-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1ccc(F)c(N2CC(N3CCN(C)[C@H](C)C3)C2)n1)OCC
InChIInChI=1S/C21H36FN5O2/c1-5-28-20(29-6-2)12-23-11-17-7-8-19(22)21(24-17)27-14-18(15-27)26-10-9-25(4)16(3)13-26/h7-8,16,18,20,23H,5-6,9-15H2,1-4H3/t16-/m1/s1
InChIKeyIZDGUFLSBLKJFC-MRXNPFEDSA-N
MW409.55 g/mol
LogP1.53
Rot. Bonds10

About N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine

N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine (PubChem CID 118162541) has the molecular formula C21H36FN5O2 and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine
PubChem CID118162541
Molecular FormulaC21H36FN5O2
Molecular Weight409.55 g/mol
Exact Mass409.29
IUPAC NameN-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1ccc(F)c(N2CC(N3CCN(C)[C@H](C)C3)C2)n1)OCC
InChIInChI=1S/C21H36FN5O2/c1-5-28-20(29-6-2)12-23-11-17-7-8-19(22)21(24-17)27-14-18(15-27)26-10-9-25(4)16(3)13-26/h7-8,16,18,20,23H,5-6,9-15H2,1-4H3/t16-/m1/s1
InChIKeyIZDGUFLSBLKJFC-MRXNPFEDSA-N
XLogP1.53
TPSA53.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine (CID 118162541) is N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine is CCOC(CNCc1ccc(F)c(N2CC(N3CCN(C)[C@H](C)C3)C2)n1)OCC.
What is the InChIKey of N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine?
The InChIKey is IZDGUFLSBLKJFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H36FN5O2/c1-5-28-20(29-6-2)12-23-11-17-7-8-19(22)21(24-17)27-14-18(15-27)26-10-9-25(4)16(3)13-26/h7-8,16,18,20,23H,5-6,9-15H2,1-4H3/t16-/m1/s1.
What are the key properties of N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine?
N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine has a molecular weight of 409.55 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 118162541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).