(2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine

C24H27FN4S — CID 174008887

IUPAC(2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine
SMILES[H]/N=C/C(=C\C=C)/C1=C/CC(=C)C/C=C\C(c2ccc(N3CCC(F)C3)nc2)=NCS1
InChIInChI=1S/C24H27FN4S/c1-3-5-19(14-26)23-10-8-18(2)6-4-7-22(28-17-30-23)20-9-11-24(27-15-20)29-13-12-21(25)16-29/h3-5,7,9-11,14-15,21,26H,1-2,6,8,12-13,16-17H2/b7-4-,19-5+,23-10-,26-14+,28-22?
InChIKeyWULITFTWDZFESI-MXQLAMJXSA-N
MW422.57 g/mol
LogP5.66
Rot. Bonds5

About (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine

(2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine (PubChem CID 174008887) has the molecular formula C24H27FN4S and a molecular weight of 422.57 g/mol. Its IUPAC name is (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine
PubChem CID174008887
Molecular FormulaC24H27FN4S
Molecular Weight422.57 g/mol
Exact Mass422.19
IUPAC Name(2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine
SMILES[H]/N=C/C(=C\C=C)/C1=C/CC(=C)C/C=C\C(c2ccc(N3CCC(F)C3)nc2)=NCS1
InChIInChI=1S/C24H27FN4S/c1-3-5-19(14-26)23-10-8-18(2)6-4-7-22(28-17-30-23)20-9-11-24(27-15-20)29-13-12-21(25)16-29/h3-5,7,9-11,14-15,21,26H,1-2,6,8,12-13,16-17H2/b7-4-,19-5+,23-10-,26-14+,28-22?
InChIKeyWULITFTWDZFESI-MXQLAMJXSA-N
XLogP5.66
TPSA52.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine?
The IUPAC name of (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine (CID 174008887) is (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine?
The canonical SMILES for (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine is [H]/N=C/C(=C\C=C)/C1=C/CC(=C)C/C=C\C(c2ccc(N3CCC(F)C3)nc2)=NCS1.
What is the InChIKey of (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine?
The InChIKey is WULITFTWDZFESI-MXQLAMJXSA-N. The full InChI is InChI=1S/C24H27FN4S/c1-3-5-19(14-26)23-10-8-18(2)6-4-7-22(28-17-30-23)20-9-11-24(27-15-20)29-13-12-21(25)16-29/h3-5,7,9-11,14-15,21,26H,1-2,6,8,12-13,16-17H2/b7-4-,19-5+,23-10-,26-14+,28-22?.
What are the key properties of (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine?
(2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine has a molecular weight of 422.57 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine is sourced from PubChem (CID 174008887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).