(1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C20H28FN5O2 — CID 133110409

IUPAC(1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)C1CC(c3ccccc3F)NN1)C2
InChIInChI=1S/C20H28FN5O2/c1-24(2)20(28)25-10-13-7-8-14(12-25)26(11-13)19(27)18-9-17(22-23-18)15-5-3-4-6-16(15)21/h3-6,13-14,17-18,22-23H,7-12H2,1-2H3/t13-,14+,17?,18?/m1/s1
InChIKeyJNMRLYUFFPORAH-LHVTWPBJSA-N
MW389.48 g/mol
LogP1.34
Rot. Bonds2

About (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 133110409) has the molecular formula C20H28FN5O2 and a molecular weight of 389.48 g/mol. Its IUPAC name is (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID133110409
Molecular FormulaC20H28FN5O2
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC Name(1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)C1CC(c3ccccc3F)NN1)C2
InChIInChI=1S/C20H28FN5O2/c1-24(2)20(28)25-10-13-7-8-14(12-25)26(11-13)19(27)18-9-17(22-23-18)15-5-3-4-6-16(15)21/h3-6,13-14,17-18,22-23H,7-12H2,1-2H3/t13-,14+,17?,18?/m1/s1
InChIKeyJNMRLYUFFPORAH-LHVTWPBJSA-N
XLogP1.34
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 133110409) is (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)C1CC(c3ccccc3F)NN1)C2.
What is the InChIKey of (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is JNMRLYUFFPORAH-LHVTWPBJSA-N. The full InChI is InChI=1S/C20H28FN5O2/c1-24(2)20(28)25-10-13-7-8-14(12-25)26(11-13)19(27)18-9-17(22-23-18)15-5-3-4-6-16(15)21/h3-6,13-14,17-18,22-23H,7-12H2,1-2H3/t13-,14+,17?,18?/m1/s1.
What are the key properties of (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 133110409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).