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

C18H20FN3 — CID 142308904

IUPAC(2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine
SMILESC=C(C#Cc1cc2c([nH]1)=NC(F)CC=2)/C=C\C(=C/C)N(C)C
InChIInChI=1S/C18H20FN3/c1-5-16(22(3)4)10-7-13(2)6-9-15-12-14-8-11-17(19)21-18(14)20-15/h5,7-8,10,12,17H,2,11H2,1,3-4H3,(H,20,21)/b10-7-,16-5+
InChIKeyNOSKNFUMKPENON-NAQSKPHTSA-N
MW297.38 g/mol
LogP2.04
Rot. Bonds3

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

(2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine (PubChem CID 142308904) has the molecular formula C18H20FN3 and a molecular weight of 297.38 g/mol. Its IUPAC name is (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine.

Molecular Properties

Compound Name(2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine
PubChem CID142308904
Molecular FormulaC18H20FN3
Molecular Weight297.38 g/mol
Exact Mass297.16
IUPAC Name(2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine
SMILESC=C(C#Cc1cc2c([nH]1)=NC(F)CC=2)/C=C\C(=C/C)N(C)C
InChIInChI=1S/C18H20FN3/c1-5-16(22(3)4)10-7-13(2)6-9-15-12-14-8-11-17(19)21-18(14)20-15/h5,7-8,10,12,17H,2,11H2,1,3-4H3,(H,20,21)/b10-7-,16-5+
InChIKeyNOSKNFUMKPENON-NAQSKPHTSA-N
XLogP2.04
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine with MolForge

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Related Compounds

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
5-fluoro-2-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 142309044
4-Fluoro-1,2-dimethyl-5,6-dihydropyrrolo[2,3-b]pyridine
CID 155197749
6-[2-(5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-N,N-dimethylcyclohexa-1,3-dien-1-amine
CID 155197799
(3Z,5E)-8-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N-(2-fluoroethyl)-N,6-dimethylocta-1,3,5-trien-7-yn-2-amine
CID 155197822
(3E,5E)-N-(2-fluoroethyl)-N,6-dimethyl-7-[(4Z)-5-methylimino-4-propylidene-1H-pyrrol-2-yl]hepta-3,5-dien-1-yn-3-amine
CID 155197853
2-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 155197927
(2E,4Z)-8-[(4Z)-5-(fluoromethylimino)-4-propylidene-1H-pyrrol-2-yl]-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine
CID 173891217
(4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine
CID 142308960
6-Fluoro-1,2-dimethyl-5,6-dihydropyrrolo[2,3-b]pyridine
CID 142309011
ethane;(4E,6Z)-1-[(4Z)-4-(2-fluoroethylidene)-5-methylimino-1H-pyrrol-2-yl]-N,N-dimethyl-3-methylideneocta-4,6-dien-1-yn-4-amine
CID 142308959
Ethane;6-fluoro-1,2-dimethyl-5,6-dihydropyrrolo[2,3-b]pyridine
CID 142309010

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine?
The IUPAC name of (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine (CID 142308904) is (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine.
What is the SMILES notation for (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine?
The canonical SMILES for (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine is C=C(C#Cc1cc2c([nH]1)=NC(F)CC=2)/C=C\C(=C/C)N(C)C.
What is the InChIKey of (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine?
The InChIKey is NOSKNFUMKPENON-NAQSKPHTSA-N. The full InChI is InChI=1S/C18H20FN3/c1-5-16(22(3)4)10-7-13(2)6-9-15-12-14-8-11-17(19)21-18(14)20-15/h5,7-8,10,12,17H,2,11H2,1,3-4H3,(H,20,21)/b10-7-,16-5+.
What are the key properties of (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine?
(2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine has a molecular weight of 297.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-8-(6-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)-N,N-dimethyl-6-methylideneocta-2,4-dien-7-yn-3-amine is sourced from PubChem (CID 142308904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).