3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one

C23H24F3N7O2 — CID 176975417

IUPAC3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one
SMILES[H]/N=C(/CN1C(=O)C2(CC(Oc3ccc(N)c(/C=N/[H])n3)C2)c2cnccc21)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C23H24F3N7O2/c24-23(25,26)18-2-1-7-32(18)19(29)12-33-17-5-6-30-11-14(17)22(21(33)34)8-13(9-22)35-20-4-3-15(28)16(10-27)31-20/h3-6,10-11,13,18,27,29H,1-2,7-9,12,28H2/b27-10+,29-19-/t13?,18-,22?/m0/s1
InChIKeyQZZUVTACYHEPBE-WZQYAFAFSA-N
MW487.49 g/mol
LogP2.89
Rot. Bonds5

About 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one

3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one (PubChem CID 176975417) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one.

Molecular Properties

Compound Name3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one
PubChem CID176975417
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one
SMILES[H]/N=C(/CN1C(=O)C2(CC(Oc3ccc(N)c(/C=N/[H])n3)C2)c2cnccc21)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C23H24F3N7O2/c24-23(25,26)18-2-1-7-32(18)19(29)12-33-17-5-6-30-11-14(17)22(21(33)34)8-13(9-22)35-20-4-3-15(28)16(10-27)31-20/h3-6,10-11,13,18,27,29H,1-2,7-9,12,28H2/b27-10+,29-19-/t13?,18-,22?/m0/s1
InChIKeyQZZUVTACYHEPBE-WZQYAFAFSA-N
XLogP2.89
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 176975389
4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
CID 130301873
4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 130301999
4'-fluoro-1'-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)-2-oxoethyl]-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-2'-one
CID 176975548
[7-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl (2S)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
CID 177284619
1-[(3R)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-ylethanone
CID 100656722
5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 176975188
6-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyridin-3-amine
CID 115320894
3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120613570
[7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
CID 177284421
(2-pyridin-4-ylpyrrolidin-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 87002556
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one?
The IUPAC name of 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one (CID 176975417) is 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one.
What is the SMILES notation for 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one?
The canonical SMILES for 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one is [H]/N=C(/CN1C(=O)C2(CC(Oc3ccc(N)c(/C=N/[H])n3)C2)c2cnccc21)N1CCC[C@H]1C(F)(F)F.
What is the InChIKey of 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one?
The InChIKey is QZZUVTACYHEPBE-WZQYAFAFSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c24-23(25,26)18-2-1-7-32(18)19(29)12-33-17-5-6-30-11-14(17)22(21(33)34)8-13(9-22)35-20-4-3-15(28)16(10-27)31-20/h3-6,10-11,13,18,27,29H,1-2,7-9,12,28H2/b27-10+,29-19-/t13?,18-,22?/m0/s1.
What are the key properties of 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one?
3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one has a molecular weight of 487.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one is sourced from PubChem (CID 176975417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).