N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide

C20H23FN4O2 — CID 91912186

IUPACN-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
SMILESCCn1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)n1
InChIInChI=1S/C20H23FN4O2/c1-2-24-10-9-18(23-24)20(27)25-16-7-8-17(25)12-15(11-16)22-19(26)13-3-5-14(21)6-4-13/h3-6,9-10,15-17H,2,7-8,11-12H2,1H3,(H,22,26)/t15?,16-,17+
InChIKeyRDHJFKUBJAINSR-ALOPSCKCSA-N
MW370.43 g/mol
LogP2.61
Rot. Bonds4

About N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide

N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide (PubChem CID 91912186) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
PubChem CID91912186
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC NameN-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
SMILESCCn1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)n1
InChIInChI=1S/C20H23FN4O2/c1-2-24-10-9-18(23-24)20(27)25-16-7-8-17(25)12-15(11-16)22-19(26)13-3-5-14(21)6-4-13/h3-6,9-10,15-17H,2,7-8,11-12H2,1H3,(H,22,26)/t15?,16-,17+
InChIKeyRDHJFKUBJAINSR-ALOPSCKCSA-N
XLogP2.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide (CID 91912186) is N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide is CCn1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)n1.
What is the InChIKey of N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The InChIKey is RDHJFKUBJAINSR-ALOPSCKCSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-2-24-10-9-18(23-24)20(27)25-16-7-8-17(25)12-15(11-16)22-19(26)13-3-5-14(21)6-4-13/h3-6,9-10,15-17H,2,7-8,11-12H2,1H3,(H,22,26)/t15?,16-,17+.
What are the key properties of N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide has a molecular weight of 370.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 91912186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).