3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol

C20H24FN3O — CID 134375908

IUPAC3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol
SMILESC=C(C#Cc1cc2c([nH]1)=NCC(F)C=2)/C=C\C(=C/C)N(C)CCCO
InChIInChI=1S/C20H24FN3O/c1-4-19(24(3)10-5-11-25)9-7-15(2)6-8-18-13-16-12-17(21)14-22-20(16)23-18/h4,7,9,12-13,17,25H,2,5,10-11,14H2,1,3H3,(H,22,23)/b9-7-,19-4+
InChIKeyUCCSDXQGDAWTQP-BSBGIEAFSA-N
MW341.43 g/mol
LogP1.45
Rot. Bonds6

About 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol

3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol (PubChem CID 134375908) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol
PubChem CID134375908
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol
SMILESC=C(C#Cc1cc2c([nH]1)=NCC(F)C=2)/C=C\C(=C/C)N(C)CCCO
InChIInChI=1S/C20H24FN3O/c1-4-19(24(3)10-5-11-25)9-7-15(2)6-8-18-13-16-12-17(21)14-22-20(16)23-18/h4,7,9,12-13,17,25H,2,5,10-11,14H2,1,3H3,(H,22,23)/b9-7-,19-4+
InChIKeyUCCSDXQGDAWTQP-BSBGIEAFSA-N
XLogP1.45
TPSA51.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol (CID 134375908) is 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol is C=C(C#Cc1cc2c([nH]1)=NCC(F)C=2)/C=C\C(=C/C)N(C)CCCO.
What is the InChIKey of 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol?
The InChIKey is UCCSDXQGDAWTQP-BSBGIEAFSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-4-19(24(3)10-5-11-25)9-7-15(2)6-8-18-13-16-12-17(21)14-22-20(16)23-18/h4,7,9,12-13,17,25H,2,5,10-11,14H2,1,3H3,(H,22,23)/b9-7-,19-4+.
What are the key properties of 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol?
3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol has a molecular weight of 341.43 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,4Z)-8-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-methylideneocta-2,4-dien-7-yn-3-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 134375908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).