(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile

C24H27FN6OS — CID 166475255

IUPAC(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile
SMILESC=C/C(=C\C=C(\C#N)CN)N1CCC2=C(SC(c3ccc(N4CCC(F)C4)nc3)N2C)C1=O
InChIInChI=1S/C24H27FN6OS/c1-3-19(6-4-16(12-26)13-27)31-11-9-20-22(23(31)32)33-24(29(20)2)17-5-7-21(28-14-17)30-10-8-18(25)15-30/h3-7,14,18,24H,1,8-12,15,26H2,2H3/b16-4+,19-6+
InChIKeyUIUALFYPMUJWNE-LHZANGEQSA-N
MW466.59 g/mol
LogP3.23
Rot. Bonds6

About (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile

(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile (PubChem CID 166475255) has the molecular formula C24H27FN6OS and a molecular weight of 466.59 g/mol. Its IUPAC name is (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile
PubChem CID166475255
Molecular FormulaC24H27FN6OS
Molecular Weight466.59 g/mol
Exact Mass466.20
IUPAC Name(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile
SMILESC=C/C(=C\C=C(\C#N)CN)N1CCC2=C(SC(c3ccc(N4CCC(F)C4)nc3)N2C)C1=O
InChIInChI=1S/C24H27FN6OS/c1-3-19(6-4-16(12-26)13-27)31-11-9-20-22(23(31)32)33-24(29(20)2)17-5-7-21(28-14-17)30-10-8-18(25)15-30/h3-7,14,18,24H,1,8-12,15,26H2,2H3/b16-4+,19-6+
InChIKeyUIUALFYPMUJWNE-LHZANGEQSA-N
XLogP3.23
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile with MolForge

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Related Compounds

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6-(2-(2-Oxo-2-(thiazolidin-3-yl)ethylamino)ethylamino)nicotinonitrile
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N-[(S)-1-[5-(trifluoromethyl)-2-pyridyl]-3-pyrrolidinyl](cyclopentylthio)acetamide
CID 99874819
N-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-[[5-(4-pyrrolidin-1-yl-6,7-dihydroquinazolin-6-yl)-2,3-dihydrothiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 178255158
(2Z)-2-cyano-2-[(5Z)-3-ethyl-5-[[[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 177693205
2-cyano-2-[(5Z)-3-ethyl-5-[[[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 177693207
2-(6-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)-N-(3-methylpyridin-2-yl)acetamide
CID 16868168
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58796423
2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 59203023
2-cyano-2-[3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 71210765
2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 89100222
3-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118017698

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile (CID 166475255) is (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile is C=C/C(=C\C=C(\C#N)CN)N1CCC2=C(SC(c3ccc(N4CCC(F)C4)nc3)N2C)C1=O.
What is the InChIKey of (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile?
The InChIKey is UIUALFYPMUJWNE-LHZANGEQSA-N. The full InChI is InChI=1S/C24H27FN6OS/c1-3-19(6-4-16(12-26)13-27)31-11-9-20-22(23(31)32)33-24(29(20)2)17-5-7-21(28-14-17)30-10-8-18(25)15-30/h3-7,14,18,24H,1,8-12,15,26H2,2H3/b16-4+,19-6+.
What are the key properties of (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile?
(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile has a molecular weight of 466.59 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile is sourced from PubChem (CID 166475255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).