[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone

C29H30FN5O — CID 58235272

IUPAC[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
SMILESCCc1nccc(-c2ccc(C(=O)N3CCN4CCCCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C29H30FN5O/c1-2-27-24(9-6-20-7-11-28(31)33-18-20)23(12-13-32-27)21-8-10-25(26(30)17-21)29(36)35-16-15-34-14-4-3-5-22(34)19-35/h7-8,10-13,17-18,22H,2-5,14-16,19H2,1H3,(H2,31,33)
InChIKeyNHCZVMSJGCLMLM-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.14
Rot. Bonds3

About [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone

[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone (PubChem CID 58235272) has the molecular formula C29H30FN5O and a molecular weight of 483.59 g/mol. Its IUPAC name is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
PubChem CID58235272
Molecular FormulaC29H30FN5O
Molecular Weight483.59 g/mol
Exact Mass483.24
IUPAC Name[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
SMILESCCc1nccc(-c2ccc(C(=O)N3CCN4CCCCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C29H30FN5O/c1-2-27-24(9-6-20-7-11-28(31)33-18-20)23(12-13-32-27)21-8-10-25(26(30)17-21)29(36)35-16-15-34-14-4-3-5-22(34)19-35/h7-8,10-13,17-18,22H,2-5,14-16,19H2,1H3,(H2,31,33)
InChIKeyNHCZVMSJGCLMLM-UHFFFAOYSA-N
XLogP4.14
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone (CID 58235272) is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone is CCc1nccc(-c2ccc(C(=O)N3CCN4CCCCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is NHCZVMSJGCLMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O/c1-2-27-24(9-6-20-7-11-28(31)33-18-20)23(12-13-32-27)21-8-10-25(26(30)17-21)29(36)35-16-15-34-14-4-3-5-22(34)19-35/h7-8,10-13,17-18,22H,2-5,14-16,19H2,1H3,(H2,31,33).
What are the key properties of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 483.59 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 58235272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).