methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate

C28H29FN2O2 — CID 91541800

IUPACmethyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate
SMILESCCC1=CC=C(c2ccc(C(=O)OC)c(F)c2)C(C#Cc2ccc(N)nc2CC)=C(CC)C1
InChIInChI=1S/C28H29FN2O2/c1-5-18-8-12-23(21-10-14-24(25(29)17-21)28(32)33-4)22(19(6-2)16-18)13-9-20-11-15-27(30)31-26(20)7-3/h8,10-12,14-15,17H,5-7,16H2,1-4H3,(H2,30,31)
InChIKeyQTJMKCGVPYUJNT-UHFFFAOYSA-N
MW444.55 g/mol
LogP6.03
Rot. Bonds5

About methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate

methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate (PubChem CID 91541800) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate
PubChem CID91541800
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Namemethyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate
SMILESCCC1=CC=C(c2ccc(C(=O)OC)c(F)c2)C(C#Cc2ccc(N)nc2CC)=C(CC)C1
InChIInChI=1S/C28H29FN2O2/c1-5-18-8-12-23(21-10-14-24(25(29)17-21)28(32)33-4)22(19(6-2)16-18)13-9-20-11-15-27(30)31-26(20)7-3/h8,10-12,14-15,17H,5-7,16H2,1-4H3,(H2,30,31)
InChIKeyQTJMKCGVPYUJNT-UHFFFAOYSA-N
XLogP6.03
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate (CID 91541800) is methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate is CCC1=CC=C(c2ccc(C(=O)OC)c(F)c2)C(C#Cc2ccc(N)nc2CC)=C(CC)C1.
What is the InChIKey of methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate?
The InChIKey is QTJMKCGVPYUJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-5-18-8-12-23(21-10-14-24(25(29)17-21)28(32)33-4)22(19(6-2)16-18)13-9-20-11-15-27(30)31-26(20)7-3/h8,10-12,14-15,17H,5-7,16H2,1-4H3,(H2,30,31).
What are the key properties of methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate?
methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate has a molecular weight of 444.55 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 91541800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).