3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide

C23H25FN4O2 — CID 102557220

IUPAC3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nccnc1C(=O)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C23H25FN4O2/c24-18-7-5-17(6-8-18)15-27-21(29)19-20(26-13-12-25-19)22(30)28-14-4-11-23(16-28)9-2-1-3-10-23/h1-2,5-8,12-13H,3-4,9-11,14-16H2,(H,27,29)
InChIKeySQJXWXVIBNNCKN-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.51
Rot. Bonds4

About 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide

3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide (PubChem CID 102557220) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
PubChem CID102557220
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nccnc1C(=O)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C23H25FN4O2/c24-18-7-5-17(6-8-18)15-27-21(29)19-20(26-13-12-25-19)22(30)28-14-4-11-23(16-28)9-2-1-3-10-23/h1-2,5-8,12-13H,3-4,9-11,14-16H2,(H,27,29)
InChIKeySQJXWXVIBNNCKN-UHFFFAOYSA-N
XLogP3.51
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminopiperidine-1-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 119374719
3-[4-(aminomethyl)piperidine-1-carbonyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 119423403
[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-[2-(pyridin-3-ylmethoxy)phenyl]methanone
CID 97215439
6-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)pyridine-2-carboxylic acid
CID 119185414
N-[2-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 99808104
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305661
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 86952386
[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone
CID 131661981
(5S)-N-[(4-fluorophenyl)methyl]-7-(pyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491786
3-(azepane-1-carbonyl)-N-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 109076350
9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155838652
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-3-methylpiperidine-3-carboxamide
CID 53117113

Frequently Asked Questions

What is the IUPAC name of 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide (CID 102557220) is 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)N1CCCC2(CC=CCC2)C1.
What is the InChIKey of 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
The InChIKey is SQJXWXVIBNNCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c24-18-7-5-17(6-8-18)15-27-21(29)19-20(26-13-12-25-19)22(30)28-14-4-11-23(16-28)9-2-1-3-10-23/h1-2,5-8,12-13H,3-4,9-11,14-16H2,(H,27,29).
What are the key properties of 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 102557220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).