1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

C29H27ClFN5O — CID 126531146

IUPAC1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(-c3ccc4ncc(Cl)c(NC(C)c5ccccc5F)c4c3)cn2)CC1
InChIInChI=1S/C29H27ClFN5O/c1-3-28(37)36-14-12-35(13-15-36)27-11-9-21(17-33-27)20-8-10-26-23(16-20)29(24(30)18-32-26)34-19(2)22-6-4-5-7-25(22)31/h3-11,16-19H,1,12-15H2,2H3,(H,32,34)
InChIKeyKAWKYKAALWHHAQ-UHFFFAOYSA-N
MW516.02 g/mol
LogP6.10
Rot. Bonds6

About 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 126531146) has the molecular formula C29H27ClFN5O and a molecular weight of 516.02 g/mol. Its IUPAC name is 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID126531146
Molecular FormulaC29H27ClFN5O
Molecular Weight516.02 g/mol
Exact Mass515.19
IUPAC Name1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(-c3ccc4ncc(Cl)c(NC(C)c5ccccc5F)c4c3)cn2)CC1
InChIInChI=1S/C29H27ClFN5O/c1-3-28(37)36-14-12-35(13-15-36)27-11-9-21(17-33-27)20-8-10-26-23(16-20)29(24(30)18-32-26)34-19(2)22-6-4-5-7-25(22)31/h3-11,16-19H,1,12-15H2,2H3,(H,32,34)
InChIKeyKAWKYKAALWHHAQ-UHFFFAOYSA-N
XLogP6.10
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 126531146) is 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc(-c3ccc4ncc(Cl)c(NC(C)c5ccccc5F)c4c3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KAWKYKAALWHHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O/c1-3-28(37)36-14-12-35(13-15-36)27-11-9-21(17-33-27)20-8-10-26-23(16-20)29(24(30)18-32-26)34-19(2)22-6-4-5-7-25(22)31/h3-11,16-19H,1,12-15H2,2H3,(H,32,34).
What are the key properties of 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 516.02 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126531146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).