(2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

C21H27F2N3O — CID 133130471

IUPAC(2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESO=C(NC1CCCC1)N1C[C@H](c2cccc(F)c2F)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H27F2N3O/c22-17-7-3-6-15(18(17)23)16-12-26(21(27)24-14-4-1-2-5-14)19-13-8-10-25(11-9-13)20(16)19/h3,6-7,13-14,16,19-20H,1-2,4-5,8-12H2,(H,24,27)/t16-,19+,20+/m1/s1
InChIKeyFFZRVMLFVKVCEW-UXPWSPDFSA-N
MW375.46 g/mol
LogP3.48
Rot. Bonds2

About (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

(2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (PubChem CID 133130471) has the molecular formula C21H27F2N3O and a molecular weight of 375.46 g/mol. Its IUPAC name is (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
PubChem CID133130471
Molecular FormulaC21H27F2N3O
Molecular Weight375.46 g/mol
Exact Mass375.21
IUPAC Name(2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESO=C(NC1CCCC1)N1C[C@H](c2cccc(F)c2F)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H27F2N3O/c22-17-7-3-6-15(18(17)23)16-12-26(21(27)24-14-4-1-2-5-14)19-13-8-10-25(11-9-13)20(16)19/h3,6-7,13-14,16,19-20H,1-2,4-5,8-12H2,(H,24,27)/t16-,19+,20+/m1/s1
InChIKeyFFZRVMLFVKVCEW-UXPWSPDFSA-N
XLogP3.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide 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

1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-hydroxyethanone
CID 56868794
2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154892369
1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 56895678
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56911646
(1-aminocyclopropyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133124434
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone
CID 133129490
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-morpholin-4-ylmethanone
CID 133124352
(2,4-difluorophenyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133130810
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 56878999
1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-[ethyl(methyl)amino]ethanone
CID 72933929
1-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 133130422
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56870322

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The IUPAC name of (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (CID 133130471) is (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.
What is the SMILES notation for (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The canonical SMILES for (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is O=C(NC1CCCC1)N1C[C@H](c2cccc(F)c2F)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The InChIKey is FFZRVMLFVKVCEW-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H27F2N3O/c22-17-7-3-6-15(18(17)23)16-12-26(21(27)24-14-4-1-2-5-14)19-13-8-10-25(11-9-13)20(16)19/h3,6-7,13-14,16,19-20H,1-2,4-5,8-12H2,(H,24,27)/t16-,19+,20+/m1/s1.
What are the key properties of (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
(2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide has a molecular weight of 375.46 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is sourced from PubChem (CID 133130471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).