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

C20H24FN5O2 — CID 164634076

IUPAC(1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-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)n[nH]1)C2
InChIInChI=1S/C20H24FN5O2/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/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyVXOFNMIDRDJAJS-KGLIPLIRSA-N
MW385.44 g/mol
LogP2.43
Rot. Bonds2

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

(1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 164634076) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is (1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID164634076
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name(1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-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)n[nH]1)C2
InChIInChI=1S/C20H24FN5O2/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/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyVXOFNMIDRDJAJS-KGLIPLIRSA-N
XLogP2.43
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70769158
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72935256
(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72870268
(1R,5R)-6-(2-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72941067
(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 118794066
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 154841705
(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72918973
N-[(3S,4R)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70756793
(1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
CID 133114524
(1R,5R)-6-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72926342
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 74235659
N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 110164943

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 164634076) is (1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-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)n[nH]1)C2.
What is the InChIKey of (1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is VXOFNMIDRDJAJS-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H24FN5O2/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/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 164634076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).