(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

C19H22FN3 — CID 155197822

IUPAC(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
SMILESC=C(/C=C\C=C(/C)C#Cc1cc2c([nH]1)=NCCC=2)N(C)CCF
InChIInChI=1S/C19H22FN3/c1-15(6-4-7-16(2)23(3)13-11-20)9-10-18-14-17-8-5-12-21-19(17)22-18/h4,6-8,14H,2,5,11-13H2,1,3H3,(H,21,22)/b7-4-,15-6+
InChIKeyRWCWCULAFSNYGQ-XWBOZUFGSA-N
MW311.40 g/mol
LogP2.09
Rot. Bonds5

About (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

(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 (PubChem CID 155197822) has the molecular formula C19H22FN3 and a molecular weight of 311.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155197822
Molecular FormulaC19H22FN3
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name(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
SMILESC=C(/C=C\C=C(/C)C#Cc1cc2c([nH]1)=NCCC=2)N(C)CCF
InChIInChI=1S/C19H22FN3/c1-15(6-4-7-16(2)23(3)13-11-20)9-10-18-14-17-8-5-12-21-19(17)22-18/h4,6-8,14H,2,5,11-13H2,1,3H3,(H,21,22)/b7-4-,15-6+
InChIKeyRWCWCULAFSNYGQ-XWBOZUFGSA-N
XLogP2.09
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=C\C=C(/C)C#Cc1cc2c([nH]1)=NCCC=2)N(C)CCF.
What is the InChIKey of (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?
The InChIKey is RWCWCULAFSNYGQ-XWBOZUFGSA-N. The full InChI is InChI=1S/C19H22FN3/c1-15(6-4-7-16(2)23(3)13-11-20)9-10-18-14-17-8-5-12-21-19(17)22-18/h4,6-8,14H,2,5,11-13H2,1,3H3,(H,21,22)/b7-4-,15-6+.
What are the key properties of (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?
(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 has a molecular weight of 311.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155197822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).