[2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone

C28H28FN5O — CID 170977382

IUPAC[2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone
SMILESC=C/C=C(C=C)/C(=C/N)/C=N/CC1CCCN1C(=O)c1c(-c2ccccc2F)nn2ccccc12
InChIInChI=1S/C28H28FN5O/c1-3-10-20(4-2)21(17-30)18-31-19-22-11-9-15-33(22)28(35)26-25-14-7-8-16-34(25)32-27(26)23-12-5-6-13-24(23)29/h3-8,10,12-14,16-18,22H,1-2,9,11,15,19,30H2/b20-10+,21-17+,31-18+
InChIKeyMBRHXYQWBJVCMI-CPTASFDVSA-N
MW469.56 g/mol
LogP4.96
Rot. Bonds8

About [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone

[2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone (PubChem CID 170977382) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone
PubChem CID170977382
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name[2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone
SMILESC=C/C=C(C=C)/C(=C/N)/C=N/CC1CCCN1C(=O)c1c(-c2ccccc2F)nn2ccccc12
InChIInChI=1S/C28H28FN5O/c1-3-10-20(4-2)21(17-30)18-31-19-22-11-9-15-33(22)28(35)26-25-14-7-8-16-34(25)32-27(26)23-12-5-6-13-24(23)29/h3-8,10,12-14,16-18,22H,1-2,9,11,15,19,30H2/b20-10+,21-17+,31-18+
InChIKeyMBRHXYQWBJVCMI-CPTASFDVSA-N
XLogP4.96
TPSA75.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 155735371
(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]methanone
CID 155383470
[2-(aminomethyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone;hydrochloride
CID 119631215
[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 170977484
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118426768
[2-(aminomethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119468293
[2-(chloromethyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 103122402
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119651638
[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016719
[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016765
1-(2-ethylpiperidin-1-yl)-2-methyl-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one
CID 54055162
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119633234

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone?
The IUPAC name of [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone (CID 170977382) is [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone.
What is the SMILES notation for [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone?
The canonical SMILES for [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone is C=C/C=C(C=C)/C(=C/N)/C=N/CC1CCCN1C(=O)c1c(-c2ccccc2F)nn2ccccc12.
What is the InChIKey of [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone?
The InChIKey is MBRHXYQWBJVCMI-CPTASFDVSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-3-10-20(4-2)21(17-30)18-31-19-22-11-9-15-33(22)28(35)26-25-14-7-8-16-34(25)32-27(26)23-12-5-6-13-24(23)29/h3-8,10,12-14,16-18,22H,1-2,9,11,15,19,30H2/b20-10+,21-17+,31-18+.
What are the key properties of [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone?
[2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone has a molecular weight of 469.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2Z,3E)-2-(aminomethylidene)-3-ethenylhexa-3,5-dienylidene]amino]methyl]pyrrolidin-1-yl]-[2-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methanone is sourced from PubChem (CID 170977382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).